4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one

C35H66O3 — CID 85355815

IUPAC4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C35H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-34(36)30-27-24-21-18-15-14-16-19-22-25-28-33-31-32(2)38-35(33)37/h31-32,34,36H,3-30H2,1-2H3
InChIKeyIWBHCLOBTQKEFG-UHFFFAOYSA-N
MW534.91 g/mol
LogP11.16
Rot. Bonds29

About 4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one

4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one (PubChem CID 85355815) has the molecular formula C35H66O3 and a molecular weight of 534.91 g/mol. Its IUPAC name is 4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one
PubChem CID85355815
Molecular FormulaC35H66O3
Molecular Weight534.91 g/mol
Exact Mass534.50
IUPAC Name4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C35H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-34(36)30-27-24-21-18-15-14-16-19-22-25-28-33-31-32(2)38-35(33)37/h31-32,34,36H,3-30H2,1-2H3
InChIKeyIWBHCLOBTQKEFG-UHFFFAOYSA-N
XLogP11.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.91
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxytriacontyl)-2-methyl-2H-furan-5-one?
The IUPAC name of 4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one (CID 85355815) is 4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one is CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC1=CC(C)OC1=O.
What is the InChIKey of 4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one?
The InChIKey is IWBHCLOBTQKEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-34(36)30-27-24-21-18-15-14-16-19-22-25-28-33-31-32(2)38-35(33)37/h31-32,34,36H,3-30H2,1-2H3.
What are the key properties of 4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one?
4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one has a molecular weight of 534.91 g/mol, XLogP of 11.16, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-hydroxytriacontyl)-2-methyl-2H-furan-5-one is sourced from PubChem (CID 85355815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).