4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one

C35H66O4 — CID 131751462

IUPAC4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCC(O)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C35H66O4/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3
InChIKeyCAGLXILDKKCMCR-UHFFFAOYSA-N
MW550.91 g/mol
LogP10.13
Rot. Bonds29

About 4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one

4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one (PubChem CID 131751462) has the molecular formula C35H66O4 and a molecular weight of 550.91 g/mol. Its IUPAC name is 4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one
PubChem CID131751462
Molecular FormulaC35H66O4
Molecular Weight550.91 g/mol
Exact Mass550.50
IUPAC Name4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCC(O)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C35H66O4/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3
InChIKeyCAGLXILDKKCMCR-UHFFFAOYSA-N
XLogP10.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one?
The IUPAC name of 4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one (CID 131751462) is 4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one is CCCCCCCCCCCCCCCCC(O)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O.
What is the InChIKey of 4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one?
The InChIKey is CAGLXILDKKCMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O4/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3.
What are the key properties of 4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one?
4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one has a molecular weight of 550.91 g/mol, XLogP of 10.13, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one is sourced from PubChem (CID 131751462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).