(12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid

C24H40O6 — CID 91285968

IUPAC(12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)CC=CCCCCCC(C(C)=O)C(C(C)=O)(C(C)=O)C(=O)O
InChIInChI=1S/C24H40O6/c1-5-6-7-12-15-21(28)16-13-10-8-9-11-14-17-22(18(2)25)24(19(3)26,20(4)27)23(29)30/h10,13,21-22,28H,5-9,11-12,14-17H2,1-4H3,(H,29,30)/t21-,22?/m1/s1
InChIKeyAOARHDKBFAJTSH-ZMFCMNQTSA-N
MW424.58 g/mol
LogP4.67
Rot. Bonds18

About (12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid

(12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid (PubChem CID 91285968) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is (12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid
PubChem CID91285968
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name(12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)CC=CCCCCCC(C(C)=O)C(C(C)=O)(C(C)=O)C(=O)O
InChIInChI=1S/C24H40O6/c1-5-6-7-12-15-21(28)16-13-10-8-9-11-14-17-22(18(2)25)24(19(3)26,20(4)27)23(29)30/h10,13,21-22,28H,5-9,11-12,14-17H2,1-4H3,(H,29,30)/t21-,22?/m1/s1
InChIKeyAOARHDKBFAJTSH-ZMFCMNQTSA-N
XLogP4.67
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid?
The IUPAC name of (12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid (CID 91285968) is (12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid.
What is the SMILES notation for (12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid?
The canonical SMILES for (12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid is CCCCCC[C@@H](O)CC=CCCCCCC(C(C)=O)C(C(C)=O)(C(C)=O)C(=O)O.
What is the InChIKey of (12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid?
The InChIKey is AOARHDKBFAJTSH-ZMFCMNQTSA-N. The full InChI is InChI=1S/C24H40O6/c1-5-6-7-12-15-21(28)16-13-10-8-9-11-14-17-22(18(2)25)24(19(3)26,20(4)27)23(29)30/h10,13,21-22,28H,5-9,11-12,14-17H2,1-4H3,(H,29,30)/t21-,22?/m1/s1.
What are the key properties of (12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid?
(12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid has a molecular weight of 424.58 g/mol, XLogP of 4.67, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid is sourced from PubChem (CID 91285968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).