2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid

C19H30O4S — CID 58381688

IUPAC2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCS(=O)(=O)C(CC)C(=O)O
InChIInChI=1S/C19H30O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24(22,23)18(4-2)19(20)21/h5-6,8-9,11-12,14-15,18H,3-4,7,10,13,16-17H2,1-2H3,(H,20,21)/b6-5-,9-8-,12-11-,15-14-
InChIKeyNAEGIDHQGAYIFF-AFSLFLIVSA-N
MW354.51 g/mol
LogP4.46
Rot. Bonds13

About 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid

2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid (PubChem CID 58381688) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid
PubChem CID58381688
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCS(=O)(=O)C(CC)C(=O)O
InChIInChI=1S/C19H30O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24(22,23)18(4-2)19(20)21/h5-6,8-9,11-12,14-15,18H,3-4,7,10,13,16-17H2,1-2H3,(H,20,21)/b6-5-,9-8-,12-11-,15-14-
InChIKeyNAEGIDHQGAYIFF-AFSLFLIVSA-N
XLogP4.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid?
The IUPAC name of 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid (CID 58381688) is 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid.
What is the SMILES notation for 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid?
The canonical SMILES for 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCS(=O)(=O)C(CC)C(=O)O.
What is the InChIKey of 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid?
The InChIKey is NAEGIDHQGAYIFF-AFSLFLIVSA-N. The full InChI is InChI=1S/C19H30O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24(22,23)18(4-2)19(20)21/h5-6,8-9,11-12,14-15,18H,3-4,7,10,13,16-17H2,1-2H3,(H,20,21)/b6-5-,9-8-,12-11-,15-14-.
What are the key properties of 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid?
2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid has a molecular weight of 354.51 g/mol, XLogP of 4.46, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid is sourced from PubChem (CID 58381688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).