2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid

C24H44O3S — CID 174634007

IUPAC2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)SC(CC)(CC)C(=O)O
InChIInChI=1S/C24H44O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)28-24(5-2,6-3)23(26)27/h13-14H,4-12,15-21H2,1-3H3,(H,26,27)/b14-13-
InChIKeyDAQDRXYPAURVCG-YPKPFQOOSA-N
MW412.68 g/mol
LogP7.93
Rot. Bonds19

About 2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid

2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid (PubChem CID 174634007) has the molecular formula C24H44O3S and a molecular weight of 412.68 g/mol. Its IUPAC name is 2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid
PubChem CID174634007
Molecular FormulaC24H44O3S
Molecular Weight412.68 g/mol
Exact Mass412.30
IUPAC Name2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)SC(CC)(CC)C(=O)O
InChIInChI=1S/C24H44O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)28-24(5-2,6-3)23(26)27/h13-14H,4-12,15-21H2,1-3H3,(H,26,27)/b14-13-
InChIKeyDAQDRXYPAURVCG-YPKPFQOOSA-N
XLogP7.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.68
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

calcium;octadec-9-enoic acid;oxygen(2-)
CID 160947643
calcium;hexadec-9-enoic acid;hydride
CID 173150925
calcium;(Z)-hexadec-9-enoic acid;hydride
CID 174048732
2-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid
CID 129209398
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid?
The IUPAC name of 2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid (CID 174634007) is 2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid?
The canonical SMILES for 2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)SC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid?
The InChIKey is DAQDRXYPAURVCG-YPKPFQOOSA-N. The full InChI is InChI=1S/C24H44O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)28-24(5-2,6-3)23(26)27/h13-14H,4-12,15-21H2,1-3H3,(H,26,27)/b14-13-.
What are the key properties of 2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid?
2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid has a molecular weight of 412.68 g/mol, XLogP of 7.93, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(Z)-octadec-9-enoyl]sulfanylbutanoic acid is sourced from PubChem (CID 174634007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).