5-butyl-5-(3,5-dimethylphenyl)furan-2-one

C16H20O2 — CID 101480693

IUPAC5-butyl-5-(3,5-dimethylphenyl)furan-2-one
SMILESCCCCC1(c2cc(C)cc(C)c2)C=CC(=O)O1
InChIInChI=1S/C16H20O2/c1-4-5-7-16(8-6-15(17)18-16)14-10-12(2)9-13(3)11-14/h6,8-11H,4-5,7H2,1-3H3
InChIKeyOQCKRNCSUHXBPA-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.80
Rot. Bonds4

About 5-butyl-5-(3,5-dimethylphenyl)furan-2-one

5-butyl-5-(3,5-dimethylphenyl)furan-2-one (PubChem CID 101480693) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5-butyl-5-(3,5-dimethylphenyl)furan-2-one.

Molecular Properties

Compound Name5-butyl-5-(3,5-dimethylphenyl)furan-2-one
PubChem CID101480693
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name5-butyl-5-(3,5-dimethylphenyl)furan-2-one
SMILESCCCCC1(c2cc(C)cc(C)c2)C=CC(=O)O1
InChIInChI=1S/C16H20O2/c1-4-5-7-16(8-6-15(17)18-16)14-10-12(2)9-13(3)11-14/h6,8-11H,4-5,7H2,1-3H3
InChIKeyOQCKRNCSUHXBPA-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-(3,5-dimethylphenyl)furan-2-one?
The IUPAC name of 5-butyl-5-(3,5-dimethylphenyl)furan-2-one (CID 101480693) is 5-butyl-5-(3,5-dimethylphenyl)furan-2-one.
What is the SMILES notation for 5-butyl-5-(3,5-dimethylphenyl)furan-2-one?
The canonical SMILES for 5-butyl-5-(3,5-dimethylphenyl)furan-2-one is CCCCC1(c2cc(C)cc(C)c2)C=CC(=O)O1.
What is the InChIKey of 5-butyl-5-(3,5-dimethylphenyl)furan-2-one?
The InChIKey is OQCKRNCSUHXBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-4-5-7-16(8-6-15(17)18-16)14-10-12(2)9-13(3)11-14/h6,8-11H,4-5,7H2,1-3H3.
What are the key properties of 5-butyl-5-(3,5-dimethylphenyl)furan-2-one?
5-butyl-5-(3,5-dimethylphenyl)furan-2-one has a molecular weight of 244.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-(3,5-dimethylphenyl)furan-2-one is sourced from PubChem (CID 101480693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).