(Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid

C20H36O4 — CID 87573641

IUPAC(Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCC(C(C)=O)C(=O)O
InChIInChI=1S/C20H36O4/c1-3-4-5-11-14-18(22)15-12-9-7-6-8-10-13-16-19(17(2)21)20(23)24/h9,12,18-19,22H,3-8,10-11,13-16H2,1-2H3,(H,23,24)/b12-9-/t18-,19?/m1/s1
InChIKeyCDGSOUOOAKXNKU-RPYYYHSRSA-N
MW340.50 g/mol
LogP4.89
Rot. Bonds16

About (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid

(Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid (PubChem CID 87573641) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid
PubChem CID87573641
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCC(C(C)=O)C(=O)O
InChIInChI=1S/C20H36O4/c1-3-4-5-11-14-18(22)15-12-9-7-6-8-10-13-16-19(17(2)21)20(23)24/h9,12,18-19,22H,3-8,10-11,13-16H2,1-2H3,(H,23,24)/b12-9-/t18-,19?/m1/s1
InChIKeyCDGSOUOOAKXNKU-RPYYYHSRSA-N
XLogP4.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid?
The IUPAC name of (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid (CID 87573641) is (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid.
What is the SMILES notation for (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid?
The canonical SMILES for (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid is CCCCCC[C@@H](O)C/C=C\CCCCCCC(C(C)=O)C(=O)O.
What is the InChIKey of (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid?
The InChIKey is CDGSOUOOAKXNKU-RPYYYHSRSA-N. The full InChI is InChI=1S/C20H36O4/c1-3-4-5-11-14-18(22)15-12-9-7-6-8-10-13-16-19(17(2)21)20(23)24/h9,12,18-19,22H,3-8,10-11,13-16H2,1-2H3,(H,23,24)/b12-9-/t18-,19?/m1/s1.
What are the key properties of (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid?
(Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid has a molecular weight of 340.50 g/mol, XLogP of 4.89, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,12R)-2-acetyl-12-hydroxyoctadec-9-enoic acid is sourced from PubChem (CID 87573641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).