4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid

C21H40O4S — CID 88700195

IUPAC4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid
SMILESCCCCCCCCCCCC/C=C\C(SCCCC(=O)O)C(O)CO
InChIInChI=1S/C21H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20(19(23)18-22)26-17-14-16-21(24)25/h13,15,19-20,22-23H,2-12,14,16-18H2,1H3,(H,24,25)/b15-13-
InChIKeyNAZDIIUUWHNGRU-SQFISAMPSA-N
MW388.61 g/mol
LogP5.17
Rot. Bonds19

About 4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid

4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid (PubChem CID 88700195) has the molecular formula C21H40O4S and a molecular weight of 388.61 g/mol. Its IUPAC name is 4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid
PubChem CID88700195
Molecular FormulaC21H40O4S
Molecular Weight388.61 g/mol
Exact Mass388.26
IUPAC Name4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid
SMILESCCCCCCCCCCCC/C=C\C(SCCCC(=O)O)C(O)CO
InChIInChI=1S/C21H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20(19(23)18-22)26-17-14-16-21(24)25/h13,15,19-20,22-23H,2-12,14,16-18H2,1H3,(H,24,25)/b15-13-
InChIKeyNAZDIIUUWHNGRU-SQFISAMPSA-N
XLogP5.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.61
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid (CID 88700195) is 4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid is CCCCCCCCCCCC/C=C\C(SCCCC(=O)O)C(O)CO.
What is the InChIKey of 4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid?
The InChIKey is NAZDIIUUWHNGRU-SQFISAMPSA-N. The full InChI is InChI=1S/C21H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20(19(23)18-22)26-17-14-16-21(24)25/h13,15,19-20,22-23H,2-12,14,16-18H2,1H3,(H,24,25)/b15-13-.
What are the key properties of 4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid?
4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid has a molecular weight of 388.61 g/mol, XLogP of 5.17, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1,2-dihydroxyheptadec-4-en-3-yl]sulfanylbutanoic acid is sourced from PubChem (CID 88700195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).