2-[(Z)-octadec-9-enyl]sulfanylacetic acid

C20H38O2S — CID 158077837

IUPAC2-[(Z)-octadec-9-enyl]sulfanylacetic acid
SMILESCCCCCCCC/C=C\CCCCCCCCSCC(=O)O
InChIInChI=1S/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
InChIKeyHGNUOWOPJCWTIZ-KTKRTIGZSA-N
MW342.59 g/mol
LogP6.84
Rot. Bonds18

About 2-[(Z)-octadec-9-enyl]sulfanylacetic acid

2-[(Z)-octadec-9-enyl]sulfanylacetic acid (PubChem CID 158077837) has the molecular formula C20H38O2S and a molecular weight of 342.59 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enyl]sulfanylacetic acid
PubChem CID158077837
Molecular FormulaC20H38O2S
Molecular Weight342.59 g/mol
Exact Mass342.26
IUPAC Name2-[(Z)-octadec-9-enyl]sulfanylacetic acid
SMILESCCCCCCCC/C=C\CCCCCCCCSCC(=O)O
InChIInChI=1S/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
InChIKeyHGNUOWOPJCWTIZ-KTKRTIGZSA-N
XLogP6.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid
CID 87265127
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
heptadec-4-enoic acid
CID 56621766
(Z)-tetradec-4-enoic acid
CID 5312399
docos-4-enoic acid
CID 56621449
nonadec-4-enoic acid
CID 56637756
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid
CID 57231144
2-[4-[(1R,2S)-2-non-1-enylcyclopentyl]butylsulfanyl]acetic acid
CID 57306372
bis(undec-4-enoic acid);zinc
CID 172555666
1-ethylsulfanyloctadec-9-ene
CID 57046814
acetic acid;(E)-tetradec-7-ene
CID 174697247

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-octadec-9-enyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-octadec-9-enyl]sulfanylacetic acid (CID 158077837) is 2-[(Z)-octadec-9-enyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-octadec-9-enyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-octadec-9-enyl]sulfanylacetic acid is CCCCCCCC/C=C\CCCCCCCCSCC(=O)O.
What is the InChIKey of 2-[(Z)-octadec-9-enyl]sulfanylacetic acid?
The InChIKey is HGNUOWOPJCWTIZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-.
What are the key properties of 2-[(Z)-octadec-9-enyl]sulfanylacetic acid?
2-[(Z)-octadec-9-enyl]sulfanylacetic acid has a molecular weight of 342.59 g/mol, XLogP of 6.84, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-octadec-9-enyl]sulfanylacetic acid is sourced from PubChem (CID 158077837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).