4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one

C37H68O4 — CID 163015609

IUPAC4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCC=CCCC(O)C(O)CCCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3
InChIKeyJGXOAQHUFINOAQ-UHFFFAOYSA-N
MW576.95 g/mol
LogP10.69
Rot. Bonds30

About 4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one

4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one (PubChem CID 163015609) has the molecular formula C37H68O4 and a molecular weight of 576.95 g/mol. Its IUPAC name is 4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one
PubChem CID163015609
Molecular FormulaC37H68O4
Molecular Weight576.95 g/mol
Exact Mass576.51
IUPAC Name4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCC=CCCC(O)C(O)CCCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3
InChIKeyJGXOAQHUFINOAQ-UHFFFAOYSA-N
XLogP10.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one 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-[(11S,12S,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-2-methyl-2H-furan-5-one
CID 10603239
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 3083512
(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
CID 10939489
(2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one
CID 10393904
(2S)-2-methyl-4-[14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-2H-furan-5-one
CID 162927180
(2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 52915941
(2S)-4-[(E)-16-[(2S,3S)-3-dodecyloxiran-2-yl]hexadec-13-enyl]-2-methyl-2H-furan-5-one
CID 154496528
(2R)-4-heptyl-2-methyl-2H-furan-5-one
CID 10774282
(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 14188599
2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one
CID 78384962
4-[(13S,14R,17S,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 100927505
(2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 162986369

Frequently Asked Questions

What is the IUPAC name of 4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one?
The IUPAC name of 4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one (CID 163015609) is 4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one is CCCCCCCCCCCCCCCC=CCCC(O)C(O)CCCCCCCCCCCC1=CC(C)OC1=O.
What is the InChIKey of 4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one?
The InChIKey is JGXOAQHUFINOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3.
What are the key properties of 4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one?
4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one has a molecular weight of 576.95 g/mol, XLogP of 10.69, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one is sourced from PubChem (CID 163015609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).