octadecyl 3-hydroxydocosanoate

C40H80O3 — CID 139650749

IUPACoctadecyl 3-hydroxydocosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(O)CC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H80O3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39(41)38-40(42)43-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h39,41H,3-38H2,1-2H3
InChIKeyBHKGUGONYCCAMB-UHFFFAOYSA-N
MW609.08 g/mol
LogP13.58
Rot. Bonds37

About octadecyl 3-hydroxydocosanoate

octadecyl 3-hydroxydocosanoate (PubChem CID 139650749) has the molecular formula C40H80O3 and a molecular weight of 609.08 g/mol. Its IUPAC name is octadecyl 3-hydroxydocosanoate.

Molecular Properties

Compound Nameoctadecyl 3-hydroxydocosanoate
PubChem CID139650749
Molecular FormulaC40H80O3
Molecular Weight609.08 g/mol
Exact Mass608.61
IUPAC Nameoctadecyl 3-hydroxydocosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(O)CC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H80O3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39(41)38-40(42)43-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h39,41H,3-38H2,1-2H3
InChIKeyBHKGUGONYCCAMB-UHFFFAOYSA-N
XLogP13.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octadecyl 3-hydroxydocosanoate with MolForge

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

Launch Full Analysis

Related Compounds

octadecyl 3,7-dihydroxyheptanoate
CID 174306119
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
6-hydroxytridecyl 2-hydroxyacetate
CID 121405219
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754
[(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium
CID 10840196
nonyl 3-butyloctadecanoate
CID 175017137
5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811798
azane;octyl 3-octylundecanoate
CID 175071049

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-hydroxydocosanoate?
The IUPAC name of octadecyl 3-hydroxydocosanoate (CID 139650749) is octadecyl 3-hydroxydocosanoate.
What is the SMILES notation for octadecyl 3-hydroxydocosanoate?
The canonical SMILES for octadecyl 3-hydroxydocosanoate is CCCCCCCCCCCCCCCCCCCC(O)CC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 3-hydroxydocosanoate?
The InChIKey is BHKGUGONYCCAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39(41)38-40(42)43-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h39,41H,3-38H2,1-2H3.
What are the key properties of octadecyl 3-hydroxydocosanoate?
octadecyl 3-hydroxydocosanoate has a molecular weight of 609.08 g/mol, XLogP of 13.58, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-hydroxydocosanoate is sourced from PubChem (CID 139650749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).