2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one

C11H18O2 — CID 123917809

IUPAC2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one
SMILESCC1=C(CCC(C)C)C(C)OC1=O
InChIInChI=1S/C11H18O2/c1-7(2)5-6-10-8(3)11(12)13-9(10)4/h7,9H,5-6H2,1-4H3
InChIKeyRCPNVOKZMIRGDV-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds3

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

2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one (PubChem CID 123917809) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one.

Molecular Properties

Compound Name2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one
PubChem CID123917809
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one
SMILESCC1=C(CCC(C)C)C(C)OC1=O
InChIInChI=1S/C11H18O2/c1-7(2)5-6-10-8(3)11(12)13-9(10)4/h7,9H,5-6H2,1-4H3
InChIKeyRCPNVOKZMIRGDV-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one?
The IUPAC name of 2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one (CID 123917809) is 2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one.
What is the SMILES notation for 2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one?
The canonical SMILES for 2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one is CC1=C(CCC(C)C)C(C)OC1=O.
What is the InChIKey of 2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one?
The InChIKey is RCPNVOKZMIRGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)5-6-10-8(3)11(12)13-9(10)4/h7,9H,5-6H2,1-4H3.
What are the key properties of 2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one?
2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-(3-methylbutyl)-2H-furan-5-one is sourced from PubChem (CID 123917809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).