acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate

C24H44O4 — CID 124563043

IUPACacetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCC[C@H](CCCC)C(=O)OC(C)=O
InChIInChI=1S/C24H44O4/c1-4-6-8-15-19-23(26)20-16-13-11-9-10-12-14-18-22(17-7-5-2)24(27)28-21(3)25/h13,16,22-23,26H,4-12,14-15,17-20H2,1-3H3/b16-13-/t22-,23+/m0/s1
InChIKeyZUAIIUFOXZIVNA-BSEISTFWSA-N
MW396.61 g/mol
LogP6.50
Rot. Bonds18

About acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate

acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate (PubChem CID 124563043) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Nameacetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate
PubChem CID124563043
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Nameacetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCC[C@H](CCCC)C(=O)OC(C)=O
InChIInChI=1S/C24H44O4/c1-4-6-8-15-19-23(26)20-16-13-11-9-10-12-14-18-22(17-7-5-2)24(27)28-21(3)25/h13,16,22-23,26H,4-12,14-15,17-20H2,1-3H3/b16-13-/t22-,23+/m0/s1
InChIKeyZUAIIUFOXZIVNA-BSEISTFWSA-N
XLogP6.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate
CID 87184355
acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate
CID 88504114
acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate
CID 87094580
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
(E)-heptadec-7-en-5-ol
CID 122442571
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
ethyl (12R)-2,12-dihydroxyoctadec-9-enoate
CID 91253906
CID 175262283
CID 175262283

Frequently Asked Questions

What is the IUPAC name of acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate?
The IUPAC name of acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate (CID 124563043) is acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate?
The canonical SMILES for acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCC[C@H](CCCC)C(=O)OC(C)=O.
What is the InChIKey of acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate?
The InChIKey is ZUAIIUFOXZIVNA-BSEISTFWSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-6-8-15-19-23(26)20-16-13-11-9-10-12-14-18-22(17-7-5-2)24(27)28-21(3)25/h13,16,22-23,26H,4-12,14-15,17-20H2,1-3H3/b16-13-/t22-,23+/m0/s1.
What are the key properties of acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate?
acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate has a molecular weight of 396.61 g/mol, XLogP of 6.50, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 124563043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).