2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid

C18H34O2S2 — CID 87265127

IUPAC2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid
SMILESCCCCCSCC/C=C/CCCCCCCSCC(=O)O
InChIInChI=1S/C18H34O2S2/c1-2-3-11-14-21-15-12-9-7-5-4-6-8-10-13-16-22-17-18(19)20/h7,9H,2-6,8,10-17H2,1H3,(H,19,20)/b9-7+
InChIKeyQHVYPTPWEWZMGR-VQHVLOKHSA-N
MW346.60 g/mol
LogP6.01
Rot. Bonds17

About 2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid

2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid (PubChem CID 87265127) has the molecular formula C18H34O2S2 and a molecular weight of 346.60 g/mol. Its IUPAC name is 2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid
PubChem CID87265127
Molecular FormulaC18H34O2S2
Molecular Weight346.60 g/mol
Exact Mass346.20
IUPAC Name2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid
SMILESCCCCCSCC/C=C/CCCCCCCSCC(=O)O
InChIInChI=1S/C18H34O2S2/c1-2-3-11-14-21-15-12-9-7-5-4-6-8-10-13-16-22-17-18(19)20/h7,9H,2-6,8,10-17H2,1H3,(H,19,20)/b9-7+
InChIKeyQHVYPTPWEWZMGR-VQHVLOKHSA-N
XLogP6.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.01
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'}

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Related Compounds

2-[(Z)-octadec-9-enyl]sulfanylacetic acid
CID 158077837
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-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid?
The IUPAC name of 2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid (CID 87265127) is 2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid?
The canonical SMILES for 2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid is CCCCCSCC/C=C/CCCCCCCSCC(=O)O.
What is the InChIKey of 2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid?
The InChIKey is QHVYPTPWEWZMGR-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H34O2S2/c1-2-3-11-14-21-15-12-9-7-5-4-6-8-10-13-16-22-17-18(19)20/h7,9H,2-6,8,10-17H2,1H3,(H,19,20)/b9-7+.
What are the key properties of 2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid?
2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid has a molecular weight of 346.60 g/mol, XLogP of 6.01, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-11-pentylsulfanylundec-8-enyl]sulfanylacetic acid is sourced from PubChem (CID 87265127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).