4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid

C19H30O2S — CID 44559942

IUPAC4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CC/C=C/CSCCCC(=O)O
InChIInChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h3-4,6-7,9-10,13-14H,2,5,8,11-12,15-18H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-,14-13+
InChIKeyPFXIXAVMUKVROB-TWMAVKMASA-N
MW322.51 g/mol
LogP5.78
Rot. Bonds14

About 4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid

4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid (PubChem CID 44559942) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is 4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid
PubChem CID44559942
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CC/C=C/CSCCCC(=O)O
InChIInChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h3-4,6-7,9-10,13-14H,2,5,8,11-12,15-18H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-,14-13+
InChIKeyPFXIXAVMUKVROB-TWMAVKMASA-N
XLogP5.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.78
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 4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid?
The IUPAC name of 4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid (CID 44559942) is 4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid is CC/C=C\C/C=C\C/C=C\CC/C=C/CSCCCC(=O)O.
What is the InChIKey of 4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid?
The InChIKey is PFXIXAVMUKVROB-TWMAVKMASA-N. The full InChI is InChI=1S/C19H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(20)21/h3-4,6-7,9-10,13-14H,2,5,8,11-12,15-18H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-,14-13+.
What are the key properties of 4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid?
4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid has a molecular weight of 322.51 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenyl]sulfanylbutanoic acid is sourced from PubChem (CID 44559942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).