4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid

C19H32O2S — CID 14632697

IUPAC4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid
SMILESCCCCCCCC/C=C\C/C=C\C=C\SCCCC(=O)O
InChIInChI=1S/C19H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h9-10,12-14,17H,2-8,11,15-16,18H2,1H3,(H,20,21)/b10-9-,13-12-,17-14+
InChIKeyYRBDHTFMZHCRCL-MPAZIYIRSA-N
MW324.53 g/mol
LogP6.35
Rot. Bonds15

About 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid

4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid (PubChem CID 14632697) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid
PubChem CID14632697
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Name4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid
SMILESCCCCCCCC/C=C\C/C=C\C=C\SCCCC(=O)O
InChIInChI=1S/C19H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h9-10,12-14,17H,2-8,11,15-16,18H2,1H3,(H,20,21)/b10-9-,13-12-,17-14+
InChIKeyYRBDHTFMZHCRCL-MPAZIYIRSA-N
XLogP6.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 56.35
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid?
The IUPAC name of 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid (CID 14632697) is 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid is CCCCCCCC/C=C\C/C=C\C=C\SCCCC(=O)O.
What is the InChIKey of 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid?
The InChIKey is YRBDHTFMZHCRCL-MPAZIYIRSA-N. The full InChI is InChI=1S/C19H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h9-10,12-14,17H,2-8,11,15-16,18H2,1H3,(H,20,21)/b10-9-,13-12-,17-14+.
What are the key properties of 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid?
4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid has a molecular weight of 324.53 g/mol, XLogP of 6.35, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z,6Z)-pentadeca-1,3,6-trienyl]sulfanylbutanoic acid is sourced from PubChem (CID 14632697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).