2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid

C18H32O2S — CID 129209398

IUPAC2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid
SMILESCCCCC/C=C\C/C=C\CCSC(CC)(CC)C(=O)O
InChIInChI=1S/C18H32O2S/c1-4-7-8-9-10-11-12-13-14-15-16-21-18(5-2,6-3)17(19)20/h10-11,13-14H,4-9,12,15-16H2,1-3H3,(H,19,20)/b11-10-,14-13-
InChIKeyZEZQQUARWFCEAH-XVTLYKPTSA-N
MW312.52 g/mol
LogP5.84
Rot. Bonds13

About 2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid

2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid (PubChem CID 129209398) has the molecular formula C18H32O2S and a molecular weight of 312.52 g/mol. Its IUPAC name is 2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid
PubChem CID129209398
Molecular FormulaC18H32O2S
Molecular Weight312.52 g/mol
Exact Mass312.21
IUPAC Name2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid
SMILESCCCCC/C=C\C/C=C\CCSC(CC)(CC)C(=O)O
InChIInChI=1S/C18H32O2S/c1-4-7-8-9-10-11-12-13-14-15-16-21-18(5-2,6-3)17(19)20/h10-11,13-14H,4-9,12,15-16H2,1-3H3,(H,19,20)/b11-10-,14-13-
InChIKeyZEZQQUARWFCEAH-XVTLYKPTSA-N
XLogP5.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid?
The IUPAC name of 2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid (CID 129209398) is 2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid?
The canonical SMILES for 2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid is CCCCC/C=C\C/C=C\CCSC(CC)(CC)C(=O)O.
What is the InChIKey of 2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid?
The InChIKey is ZEZQQUARWFCEAH-XVTLYKPTSA-N. The full InChI is InChI=1S/C18H32O2S/c1-4-7-8-9-10-11-12-13-14-15-16-21-18(5-2,6-3)17(19)20/h10-11,13-14H,4-9,12,15-16H2,1-3H3,(H,19,20)/b11-10-,14-13-.
What are the key properties of 2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid?
2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid has a molecular weight of 312.52 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid is sourced from PubChem (CID 129209398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).