[(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate

C22H42O2S — CID 22555016

IUPAC[(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate
SMILESCCC/C=C/CCCC(CCCCCCCC)OC(=O)CC(C)(C)S
InChIInChI=1S/C22H42O2S/c1-5-7-9-11-13-15-17-20(18-16-14-12-10-8-6-2)24-21(23)19-22(3,4)25/h9,11,20,25H,5-8,10,12-19H2,1-4H3/b11-9+
InChIKeyNKMFCMYFLCGOLR-PKNBQFBNSA-N
MW370.64 g/mol
LogP7.27
Rot. Bonds16

About [(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate

[(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate (PubChem CID 22555016) has the molecular formula C22H42O2S and a molecular weight of 370.64 g/mol. Its IUPAC name is [(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate.

Molecular Properties

Compound Name[(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate
PubChem CID22555016
Molecular FormulaC22H42O2S
Molecular Weight370.64 g/mol
Exact Mass370.29
IUPAC Name[(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate
SMILESCCC/C=C/CCCC(CCCCCCCC)OC(=O)CC(C)(C)S
InChIInChI=1S/C22H42O2S/c1-5-7-9-11-13-15-17-20(18-16-14-12-10-8-6-2)24-21(23)19-22(3,4)25/h9,11,20,25H,5-8,10,12-19H2,1-4H3/b11-9+
InChIKeyNKMFCMYFLCGOLR-PKNBQFBNSA-N
XLogP7.27
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.64
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate with MolForge

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Related Compounds

icosan-9-yl (Z)-docos-13-enoate
CID 25125275
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
(Z)-9-[(Z)-tridec-9-enoyl]oxydocos-13-enoic acid
CID 138176538
(Z)-9-heptanoyloxydocos-13-enoic acid
CID 138163733
(Z)-9-hexanoyloxytetracos-13-enoic acid
CID 138177130
[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
CID 101104544
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743742
(Z)-9-[(Z)-tetradec-9-enoyl]oxydocos-13-enoic acid
CID 138268282
(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345

Frequently Asked Questions

What is the IUPAC name of [(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate?
The IUPAC name of [(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate (CID 22555016) is [(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate.
What is the SMILES notation for [(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate?
The canonical SMILES for [(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate is CCC/C=C/CCCC(CCCCCCCC)OC(=O)CC(C)(C)S.
What is the InChIKey of [(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate?
The InChIKey is NKMFCMYFLCGOLR-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H42O2S/c1-5-7-9-11-13-15-17-20(18-16-14-12-10-8-6-2)24-21(23)19-22(3,4)25/h9,11,20,25H,5-8,10,12-19H2,1-4H3/b11-9+.
What are the key properties of [(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate?
[(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate has a molecular weight of 370.64 g/mol, XLogP of 7.27, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-heptadec-4-en-9-yl] 3-methyl-3-sulfanylbutanoate is sourced from PubChem (CID 22555016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).