5,5-dimethyl-4-(3-oxobutyl)furan-2-one

C10H14O3 — CID 86168062

IUPAC5,5-dimethyl-4-(3-oxobutyl)furan-2-one
SMILESCC(=O)CCC1=CC(=O)OC1(C)C
InChIInChI=1S/C10H14O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h6H,4-5H2,1-3H3
InChIKeyOKCFVPQLGPDTCC-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds3

About 5,5-dimethyl-4-(3-oxobutyl)furan-2-one

5,5-dimethyl-4-(3-oxobutyl)furan-2-one (PubChem CID 86168062) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5,5-dimethyl-4-(3-oxobutyl)furan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-(3-oxobutyl)furan-2-one
PubChem CID86168062
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name5,5-dimethyl-4-(3-oxobutyl)furan-2-one
SMILESCC(=O)CCC1=CC(=O)OC1(C)C
InChIInChI=1S/C10H14O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h6H,4-5H2,1-3H3
InChIKeyOKCFVPQLGPDTCC-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(3-oxobutyl)furan-2-one?
The IUPAC name of 5,5-dimethyl-4-(3-oxobutyl)furan-2-one (CID 86168062) is 5,5-dimethyl-4-(3-oxobutyl)furan-2-one.
What is the SMILES notation for 5,5-dimethyl-4-(3-oxobutyl)furan-2-one?
The canonical SMILES for 5,5-dimethyl-4-(3-oxobutyl)furan-2-one is CC(=O)CCC1=CC(=O)OC1(C)C.
What is the InChIKey of 5,5-dimethyl-4-(3-oxobutyl)furan-2-one?
The InChIKey is OKCFVPQLGPDTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h6H,4-5H2,1-3H3.
What are the key properties of 5,5-dimethyl-4-(3-oxobutyl)furan-2-one?
5,5-dimethyl-4-(3-oxobutyl)furan-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(3-oxobutyl)furan-2-one is sourced from PubChem (CID 86168062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).