5,5-dimethyl-4-propan-2-ylfuran-2-one

C9H14O2 — CID 539022

IUPAC5,5-dimethyl-4-propan-2-ylfuran-2-one
SMILESCC(C)C1=CC(=O)OC1(C)C
InChIInChI=1S/C9H14O2/c1-6(2)7-5-8(10)11-9(7,3)4/h5-6H,1-4H3
InChIKeyIZVRQWOPYNLRFX-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds1

About 5,5-dimethyl-4-propan-2-ylfuran-2-one

5,5-dimethyl-4-propan-2-ylfuran-2-one (PubChem CID 539022) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 5,5-dimethyl-4-propan-2-ylfuran-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-propan-2-ylfuran-2-one
PubChem CID539022
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name5,5-dimethyl-4-propan-2-ylfuran-2-one
SMILESCC(C)C1=CC(=O)OC1(C)C
InChIInChI=1S/C9H14O2/c1-6(2)7-5-8(10)11-9(7,3)4/h5-6H,1-4H3
InChIKeyIZVRQWOPYNLRFX-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,5-dimethyl-4-propan-2-ylfuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5,5-Trimethyl-2,5-dihydrofuran-2-one
CID 12261378
4,6,6-Trimethyl-5,6-dihydro-2H-pyran-2-one
CID 247461
(5S)-4,8-dimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 21668635
4-(Propan-2-yl)-2,5-dihydrofuran-2-one
CID 12588986
3-Isopropyl-2-penten-4-olide
CID 86168058
3-Ethyl-4-methyl-2-penten-4-olide
CID 86168060
2(5H)-Furanone, 4-(1-hydroxy-1-methylethyl)-5,5-dimethyl-
CID 13419739
Agn-PC-03E5J0
CID 11126831
tert-butyl (E)-2-propan-2-ylbut-2-enoate
CID 12678753
5-Ethyl-4,5-dimethylfuran-2-one
CID 15587440
(5R)-5-methyl-5-(4-methylpent-3-enyl)furan-2-one
CID 101897151
InChI=1/C8H12O2/c1-4-6-5-8(2,3)10-7(6)9/h5H,4H2,1-3H
CID 5325629

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-propan-2-ylfuran-2-one?
The IUPAC name of 5,5-dimethyl-4-propan-2-ylfuran-2-one (CID 539022) is 5,5-dimethyl-4-propan-2-ylfuran-2-one.
What is the SMILES notation for 5,5-dimethyl-4-propan-2-ylfuran-2-one?
The canonical SMILES for 5,5-dimethyl-4-propan-2-ylfuran-2-one is CC(C)C1=CC(=O)OC1(C)C.
What is the InChIKey of 5,5-dimethyl-4-propan-2-ylfuran-2-one?
The InChIKey is IZVRQWOPYNLRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(2)7-5-8(10)11-9(7,3)4/h5-6H,1-4H3.
What are the key properties of 5,5-dimethyl-4-propan-2-ylfuran-2-one?
5,5-dimethyl-4-propan-2-ylfuran-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-propan-2-ylfuran-2-one is sourced from PubChem (CID 539022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).