1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione

C41H78O5 — CID 89401528

IUPAC1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione
SMILESCCCCCCCC/C=C\CCCCCC(CC(=O)C(O)C(O)CO)C(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(43)37(35-39(44)41(46)40(45)36-42)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h21,23,37,40-42,45-46H,3-20,22,24-36H2,1-2H3/b23-21-
InChIKeyABYWZQKUHCNNBK-LNVKXUELSA-N
MW651.07 g/mol
LogP11.14
Rot. Bonds37

About 1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione

1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione (PubChem CID 89401528) has the molecular formula C41H78O5 and a molecular weight of 651.07 g/mol. Its IUPAC name is 1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione.

Molecular Properties

Compound Name1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione
PubChem CID89401528
Molecular FormulaC41H78O5
Molecular Weight651.07 g/mol
Exact Mass650.58
IUPAC Name1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione
SMILESCCCCCCCC/C=C\CCCCCC(CC(=O)C(O)C(O)CO)C(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(43)37(35-39(44)41(46)40(45)36-42)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h21,23,37,40-42,45-46H,3-20,22,24-36H2,1-2H3/b23-21-
InChIKeyABYWZQKUHCNNBK-LNVKXUELSA-N
XLogP11.14
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.07
LogP ≤ 511.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-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

4-oxo-3-pentadec-6-enylhenicos-12-enoic acid
CID 173150482
2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate
CID 89401156
1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione
CID 139343116
(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one
CID 176548592
(3S)-1,2,3-trihydroxynonadecan-4-one
CID 87183242
(2R,3R)-1,2,3-trihydroxynonadecan-4-one
CID 129379361
(2R,3S)-1,2,3-trihydroxynonadecan-4-one
CID 129379360
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140
[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686
4-oxo-3-undecylheptadecanoic acid
CID 54465348
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione?
The IUPAC name of 1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione (CID 89401528) is 1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione.
What is the SMILES notation for 1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione?
The canonical SMILES for 1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione is CCCCCCCC/C=C\CCCCCC(CC(=O)C(O)C(O)CO)C(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione?
The InChIKey is ABYWZQKUHCNNBK-LNVKXUELSA-N. The full InChI is InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(43)37(35-39(44)41(46)40(45)36-42)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h21,23,37,40-42,45-46H,3-20,22,24-36H2,1-2H3/b23-21-.
What are the key properties of 1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione?
1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione has a molecular weight of 651.07 g/mol, XLogP of 11.14, 37 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione is sourced from PubChem (CID 89401528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).