12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

C25H46O6 — CID 88609159

IUPAC12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.CCCCCCC(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O3.C7H10O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-5(2)7(8)10-4-6-3-9-6/h17,19H,2-16H2,1H3,(H,20,21);6H,1,3-4H2,2H3
InChIKeyXXSQGJAHCGTALX-UHFFFAOYSA-N
MW442.64 g/mol
LogP5.81
Rot. Bonds19

About 12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 88609159) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is 12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID88609159
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.CCCCCCC(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O3.C7H10O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-5(2)7(8)10-4-6-3-9-6/h17,19H,2-16H2,1H3,(H,20,21);6H,1,3-4H2,2H3
InChIKeyXXSQGJAHCGTALX-UHFFFAOYSA-N
XLogP5.81
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 88609159) is 12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.CCCCCCC(O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is XXSQGJAHCGTALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C7H10O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-5(2)7(8)10-4-6-3-9-6/h17,19H,2-16H2,1H3,(H,20,21);6H,1,3-4H2,2H3.
What are the key properties of 12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 442.64 g/mol, XLogP of 5.81, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88609159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).