U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C19H29IO2
Molecular Weight 416.3368
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BENZENEDECANOIC ACID, 3-IODO-.IOTA.-METHYL-, ETHYL ESTER

SMILES

CCOC(=O)CCCCCCCCC(C)C1=CC=CC(I)=C1

InChI

InChIKey=QEDKWPVYINBWKH-UHFFFAOYSA-N
InChI=1S/C19H29IO2/c1-3-22-19(21)14-9-7-5-4-6-8-11-16(2)17-12-10-13-18(20)15-17/h10,12-13,15-16H,3-9,11,14H2,1-2H3

HIDE SMILES / InChI

Molecular Formula C19H29IO2
Molecular Weight 416.3368
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Record UNII
92C29S2462
Record Status Validated (UNII)
Record Version