2-methyl-4-(5-methylhexyl)-2H-furan-5-one

C12H20O2 — CID 101413886

IUPAC2-methyl-4-(5-methylhexyl)-2H-furan-5-one
SMILESCC(C)CCCCC1=CC(C)OC1=O
InChIInChI=1S/C12H20O2/c1-9(2)6-4-5-7-11-8-10(3)14-12(11)13/h8-10H,4-7H2,1-3H3
InChIKeyPNVMLBOKJWXOBH-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds5

About 2-methyl-4-(5-methylhexyl)-2H-furan-5-one

2-methyl-4-(5-methylhexyl)-2H-furan-5-one (PubChem CID 101413886) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-methyl-4-(5-methylhexyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-4-(5-methylhexyl)-2H-furan-5-one
PubChem CID101413886
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-methyl-4-(5-methylhexyl)-2H-furan-5-one
SMILESCC(C)CCCCC1=CC(C)OC1=O
InChIInChI=1S/C12H20O2/c1-9(2)6-4-5-7-11-8-10(3)14-12(11)13/h8-10H,4-7H2,1-3H3
InChIKeyPNVMLBOKJWXOBH-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methyl-4-(5-methylhexyl)-2H-furan-5-one?
The IUPAC name of 2-methyl-4-(5-methylhexyl)-2H-furan-5-one (CID 101413886) is 2-methyl-4-(5-methylhexyl)-2H-furan-5-one.
What is the SMILES notation for 2-methyl-4-(5-methylhexyl)-2H-furan-5-one?
The canonical SMILES for 2-methyl-4-(5-methylhexyl)-2H-furan-5-one is CC(C)CCCCC1=CC(C)OC1=O.
What is the InChIKey of 2-methyl-4-(5-methylhexyl)-2H-furan-5-one?
The InChIKey is PNVMLBOKJWXOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(2)6-4-5-7-11-8-10(3)14-12(11)13/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-methyl-4-(5-methylhexyl)-2H-furan-5-one?
2-methyl-4-(5-methylhexyl)-2H-furan-5-one has a molecular weight of 196.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-methylhexyl)-2H-furan-5-one is sourced from PubChem (CID 101413886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).