2-butan-2-yl-3,4-dimethyl-2H-furan-5-one

C10H16O2 — CID 20596712

IUPAC2-butan-2-yl-3,4-dimethyl-2H-furan-5-one
SMILESCCC(C)C1OC(=O)C(C)=C1C
InChIInChI=1S/C10H16O2/c1-5-6(2)9-7(3)8(4)10(11)12-9/h6,9H,5H2,1-4H3
InChIKeyNCSCKCDWQHIZHC-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.29
Rot. Bonds2

About 2-butan-2-yl-3,4-dimethyl-2H-furan-5-one

2-butan-2-yl-3,4-dimethyl-2H-furan-5-one (PubChem CID 20596712) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-butan-2-yl-3,4-dimethyl-2H-furan-5-one.

Molecular Properties

Compound Name2-butan-2-yl-3,4-dimethyl-2H-furan-5-one
PubChem CID20596712
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-butan-2-yl-3,4-dimethyl-2H-furan-5-one
SMILESCCC(C)C1OC(=O)C(C)=C1C
InChIInChI=1S/C10H16O2/c1-5-6(2)9-7(3)8(4)10(11)12-9/h6,9H,5H2,1-4H3
InChIKeyNCSCKCDWQHIZHC-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3,4-dimethyl-2H-furan-5-one?
The IUPAC name of 2-butan-2-yl-3,4-dimethyl-2H-furan-5-one (CID 20596712) is 2-butan-2-yl-3,4-dimethyl-2H-furan-5-one.
What is the SMILES notation for 2-butan-2-yl-3,4-dimethyl-2H-furan-5-one?
The canonical SMILES for 2-butan-2-yl-3,4-dimethyl-2H-furan-5-one is CCC(C)C1OC(=O)C(C)=C1C.
What is the InChIKey of 2-butan-2-yl-3,4-dimethyl-2H-furan-5-one?
The InChIKey is NCSCKCDWQHIZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-6(2)9-7(3)8(4)10(11)12-9/h6,9H,5H2,1-4H3.
What are the key properties of 2-butan-2-yl-3,4-dimethyl-2H-furan-5-one?
2-butan-2-yl-3,4-dimethyl-2H-furan-5-one has a molecular weight of 168.24 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3,4-dimethyl-2H-furan-5-one is sourced from PubChem (CID 20596712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).