19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione

C39H76O5 — CID 18665594

IUPAC19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(44,38(43)35-40)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40,43-44H,3-35H2,1-2H3
InChIKeyQFSCNAPVEJPATR-UHFFFAOYSA-N
MW625.03 g/mol
LogP10.73
Rot. Bonds36

About 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione

19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione (PubChem CID 18665594) has the molecular formula C39H76O5 and a molecular weight of 625.03 g/mol. Its IUPAC name is 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione.

Molecular Properties

Compound Name19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione
PubChem CID18665594
Molecular FormulaC39H76O5
Molecular Weight625.03 g/mol
Exact Mass624.57
IUPAC Name19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(44,38(43)35-40)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40,43-44H,3-35H2,1-2H3
InChIKeyQFSCNAPVEJPATR-UHFFFAOYSA-N
XLogP10.73
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.03
LogP ≤ 510.73
H-Bond Donors ≤ 53
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'}

Analyze 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione 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

3,4-Dihydroxy-4-methylhexadecanoic acid
CID 17862689
Dipalmitoylglycerol
CID 18763824
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one
CID 101956199
Trinonadecanoylglycerol
CID 152911
5-Butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione
CID 19981195
1-Stearoylglycerol
CID 22035687
Bis-octanoyl (r)-1,3-butanediol
CID 176514648
15-(1,2-Dihydroxyethyl)-15-hydroxynonacosane-14,16-dione
CID 132257
Diarachidoylglycerol
CID 17768912
1,2-Dihydroxy-2-(hydroxymethyl)octadecan-3-one
CID 17932329
Myristoyl glycerol
CID 18359629
Monododecanoylditetradecanoylglycerol
CID 18510098

Frequently Asked Questions

What is the IUPAC name of 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione?
The IUPAC name of 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione (CID 18665594) is 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione.
What is the SMILES notation for 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione?
The canonical SMILES for 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione is CCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCCCC)C(O)CO.
What is the InChIKey of 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione?
The InChIKey is QFSCNAPVEJPATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(44,38(43)35-40)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40,43-44H,3-35H2,1-2H3.
What are the key properties of 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione?
19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione has a molecular weight of 625.03 g/mol, XLogP of 10.73, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriacontane-18,20-dione is sourced from PubChem (CID 18665594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).