octyl 12-hydroxyoctadecanoate

C26H52O3 — CID 607406

IUPACoctyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C26H52O3/c1-3-5-7-9-16-20-24-29-26(28)23-19-15-13-11-10-12-14-18-22-25(27)21-17-8-6-4-2/h25,27H,3-24H2,1-2H3
InChIKeyASUSBOZIBYQNDS-UHFFFAOYSA-N
MW412.70 g/mol
LogP8.12
Rot. Bonds23

About octyl 12-hydroxyoctadecanoate

octyl 12-hydroxyoctadecanoate (PubChem CID 607406) has the molecular formula C26H52O3 and a molecular weight of 412.70 g/mol. Its IUPAC name is octyl 12-hydroxyoctadecanoate.

Molecular Properties

Compound Nameoctyl 12-hydroxyoctadecanoate
PubChem CID607406
Molecular FormulaC26H52O3
Molecular Weight412.70 g/mol
Exact Mass412.39
IUPAC Nameoctyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C26H52O3/c1-3-5-7-9-16-20-24-29-26(28)23-19-15-13-11-10-12-14-18-22-25(27)21-17-8-6-4-2/h25,27H,3-24H2,1-2H3
InChIKeyASUSBOZIBYQNDS-UHFFFAOYSA-N
XLogP8.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze octyl 12-hydroxyoctadecanoate 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 octyl 12-hydroxyoctadecanoate?
The IUPAC name of octyl 12-hydroxyoctadecanoate (CID 607406) is octyl 12-hydroxyoctadecanoate.
What is the SMILES notation for octyl 12-hydroxyoctadecanoate?
The canonical SMILES for octyl 12-hydroxyoctadecanoate is CCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of octyl 12-hydroxyoctadecanoate?
The InChIKey is ASUSBOZIBYQNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3/c1-3-5-7-9-16-20-24-29-26(28)23-19-15-13-11-10-12-14-18-22-25(27)21-17-8-6-4-2/h25,27H,3-24H2,1-2H3.
What are the key properties of octyl 12-hydroxyoctadecanoate?
octyl 12-hydroxyoctadecanoate has a molecular weight of 412.70 g/mol, XLogP of 8.12, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 12-hydroxyoctadecanoate is sourced from PubChem (CID 607406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).