acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate

C21H38O4 — CID 87094580

IUPACacetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCC(C)C(=O)OC(C)=O
InChIInChI=1S/C21H38O4/c1-4-5-6-13-16-20(23)17-14-11-9-7-8-10-12-15-18(2)21(24)25-19(3)22/h11,14,18,20,23H,4-10,12-13,15-17H2,1-3H3/b14-11-/t18?,20-/m1/s1
InChIKeyYEAOWCLZQFOSDH-PCTXUAJWSA-N
MW354.53 g/mol
LogP5.33
Rot. Bonds15

About acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate

acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate (PubChem CID 87094580) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate.

Molecular Properties

Compound Nameacetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate
PubChem CID87094580
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Nameacetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCC(C)C(=O)OC(C)=O
InChIInChI=1S/C21H38O4/c1-4-5-6-13-16-20(23)17-14-11-9-7-8-10-12-15-18(2)21(24)25-19(3)22/h11,14,18,20,23H,4-10,12-13,15-17H2,1-3H3/b14-11-/t18?,20-/m1/s1
InChIKeyYEAOWCLZQFOSDH-PCTXUAJWSA-N
XLogP5.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.33
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,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate
CID 124563043
acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate
CID 87184355
(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,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
ethyl (12R)-2,12-dihydroxyoctadec-9-enoate
CID 91253906
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
2-methylundec-4-enoyl 2-methylundec-4-enoate
CID 175429820
(E)-heptadec-7-en-5-ol
CID 122442571
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405

Frequently Asked Questions

What is the IUPAC name of acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate?
The IUPAC name of acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate (CID 87094580) is acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate.
What is the SMILES notation for acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate?
The canonical SMILES for acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCC(C)C(=O)OC(C)=O.
What is the InChIKey of acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate?
The InChIKey is YEAOWCLZQFOSDH-PCTXUAJWSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-13-16-20(23)17-14-11-9-7-8-10-12-15-18(2)21(24)25-19(3)22/h11,14,18,20,23H,4-10,12-13,15-17H2,1-3H3/b14-11-/t18?,20-/m1/s1.
What are the key properties of acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate?
acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate has a molecular weight of 354.53 g/mol, XLogP of 5.33, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (Z,12R)-12-hydroxy-2-methyloctadec-9-enoate is sourced from PubChem (CID 87094580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).