5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one

C15H22O3 — CID 163114704

IUPAC5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one
SMILESCC(=O)C=CC1C(C2(C)CCC(=O)O2)CC1(C)C
InChIInChI=1S/C15H22O3/c1-10(16)5-6-11-12(9-14(11,2)3)15(4)8-7-13(17)18-15/h5-6,11-12H,7-9H2,1-4H3
InChIKeyWAIZWWIJVBRIDW-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.89
Rot. Bonds3

About 5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one

5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one (PubChem CID 163114704) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one
PubChem CID163114704
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one
SMILESCC(=O)C=CC1C(C2(C)CCC(=O)O2)CC1(C)C
InChIInChI=1S/C15H22O3/c1-10(16)5-6-11-12(9-14(11,2)3)15(4)8-7-13(17)18-15/h5-6,11-12H,7-9H2,1-4H3
InChIKeyWAIZWWIJVBRIDW-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-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-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 162955034
4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 57031667
[(5S,8R,9S,10R,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129317146
[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70698233
4-(2,2,3,6-tetramethylcyclohex-3-en-1-yl)but-3-en-2-one
CID 57129952
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959
(1R,2S,3S,6S,10R)-3-methyl-2-[(E)-3-oxobut-1-enyl]-5-oxatricyclo[4.3.1.03,10]decane-4,7-dione
CID 162816974
5-iodo-5-methyloxolan-2-one
CID 129281770
cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one
CID 163004329
cis-(1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylic acid
CID 57004186
(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one
CID 130596270
(2-methyl-5-oxooxolan-2-yl) prop-2-enoate
CID 67204162

Frequently Asked Questions

What is the IUPAC name of 5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one?
The IUPAC name of 5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one (CID 163114704) is 5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one.
What is the SMILES notation for 5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one?
The canonical SMILES for 5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one is CC(=O)C=CC1C(C2(C)CCC(=O)O2)CC1(C)C.
What is the InChIKey of 5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one?
The InChIKey is WAIZWWIJVBRIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(16)5-6-11-12(9-14(11,2)3)15(4)8-7-13(17)18-15/h5-6,11-12H,7-9H2,1-4H3.
What are the key properties of 5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one?
5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one is sourced from PubChem (CID 163114704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).