2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate

C38H74O8 — CID 175891795

IUPAC2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCC(CC(O)CO)C(=O)O
InChIInChI=1S/C19H38O4.C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19(22)23)15-18(21)16-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h17-18,20-21H,2-16H2,1H3,(H,22,23);7-8,18,20-21H,2-6,9-17H2,1H3/b;8-7-
InChIKeyOIGVNRFRAXIBOQ-UULNMNGPSA-N
MW659.00 g/mol
LogP8.66
Rot. Bonds33

About 2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate

2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate (PubChem CID 175891795) has the molecular formula C38H74O8 and a molecular weight of 659.00 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate
PubChem CID175891795
Molecular FormulaC38H74O8
Molecular Weight659.00 g/mol
Exact Mass658.54
IUPAC Name2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCC(CC(O)CO)C(=O)O
InChIInChI=1S/C19H38O4.C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19(22)23)15-18(21)16-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h17-18,20-21H,2-16H2,1H3,(H,22,23);7-8,18,20-21H,2-6,9-17H2,1H3/b;8-7-
InChIKeyOIGVNRFRAXIBOQ-UULNMNGPSA-N
XLogP8.66
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.00
LogP ≤ 58.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate 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 octanoate;2-(2,3-dihydroxypropyl)octanoic acid
CID 157476858
2-(2,3-dihydroxypropyl)decanoic acid;2,3-dihydroxypropyl octanoate
CID 175690689
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid
CID 173315364
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate?
The IUPAC name of 2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate (CID 175891795) is 2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate?
The canonical SMILES for 2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCC(CC(O)CO)C(=O)O.
What is the InChIKey of 2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate?
The InChIKey is OIGVNRFRAXIBOQ-UULNMNGPSA-N. The full InChI is InChI=1S/C19H38O4.C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19(22)23)15-18(21)16-20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h17-18,20-21H,2-16H2,1H3,(H,22,23);7-8,18,20-21H,2-6,9-17H2,1H3/b;8-7-.
What are the key properties of 2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate?
2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate has a molecular weight of 659.00 g/mol, XLogP of 8.66, 33 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 175891795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).