2,3-dihydroxypropyl 2-decoxyoctanoate

C21H42O5 — CID 87107151

IUPAC2,3-dihydroxypropyl 2-decoxyoctanoate
SMILESCCCCCCCCCCOC(CCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C21H42O5/c1-3-5-7-9-10-11-12-14-16-25-20(15-13-8-6-4-2)21(24)26-18-19(23)17-22/h19-20,22-23H,3-18H2,1-2H3
InChIKeyOHAMWYNVGFYHQZ-UHFFFAOYSA-N
MW374.56 g/mol
LogP4.38
Rot. Bonds19

About 2,3-dihydroxypropyl 2-decoxyoctanoate

2,3-dihydroxypropyl 2-decoxyoctanoate (PubChem CID 87107151) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-decoxyoctanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-decoxyoctanoate
PubChem CID87107151
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Name2,3-dihydroxypropyl 2-decoxyoctanoate
SMILESCCCCCCCCCCOC(CCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C21H42O5/c1-3-5-7-9-10-11-12-14-16-25-20(15-13-8-6-4-2)21(24)26-18-19(23)17-22/h19-20,22-23H,3-18H2,1-2H3
InChIKeyOHAMWYNVGFYHQZ-UHFFFAOYSA-N
XLogP4.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl 2-decoxyoctanoate 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

2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
octadecyl 2-(2-hydroxyethoxy)icosanoate
CID 175005154
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene
CID 158413236
decyl 2,3-dihydroxypropyl carbonate
CID 11265856
2,3-dihydroxypropyl 2-propan-2-yltetradecanoate
CID 50906597
2-decoxydecanoic acid
CID 152638766
2,3-dihydroxypropoxycarbonyl octyl carbonate
CID 88669928
2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate
CID 87556423
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-decoxyoctanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-decoxyoctanoate (CID 87107151) is 2,3-dihydroxypropyl 2-decoxyoctanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-decoxyoctanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-decoxyoctanoate is CCCCCCCCCCOC(CCCCCC)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-decoxyoctanoate?
The InChIKey is OHAMWYNVGFYHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5/c1-3-5-7-9-10-11-12-14-16-25-20(15-13-8-6-4-2)21(24)26-18-19(23)17-22/h19-20,22-23H,3-18H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 2-decoxyoctanoate?
2,3-dihydroxypropyl 2-decoxyoctanoate has a molecular weight of 374.56 g/mol, XLogP of 4.38, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-decoxyoctanoate is sourced from PubChem (CID 87107151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).