3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C14H22O2 — CID 156761723

IUPAC3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(OCCCC)C1
InChIInChI=1S/C14H22O2/c1-5-6-7-16-14-9-12(10(2)3)8-13(15)11(14)4/h12H,2,5-9H2,1,3-4H3
InChIKeySSMPWAMCSREWLK-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds5

About 3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 156761723) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID156761723
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(OCCCC)C1
InChIInChI=1S/C14H22O2/c1-5-6-7-16-14-9-12(10(2)3)8-13(15)11(14)4/h12H,2,5-9H2,1,3-4H3
InChIKeySSMPWAMCSREWLK-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-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

2-Cyclohexen-1-one, 3-ethoxy-5,5-dimethyl-
CID 138710
3-Isobutoxycyclohex-2-en-1-one
CID 89991
3-Ethoxy-6-(prop-2-yn-1-yl)cyclohex-2-en-1-one
CID 90205364
6-(2-Butynyl)-3-ethoxy-2-cyclohexen-1-one
CID 361356
2-Cyclohexen-1-one, 2-methyl-3-(2-methylpropoxy)-
CID 317029
Penichrypyrone A
CID 146683516
4H-Pyran-4-one, 2-ethyl-2,3-dihydro-3,5-dimethyl-6-(1-methyl-2-oxobutyl)-, (2S,3R)-
CID 159006
2-Cyclohexen-1-one, 5,5-dimethyl-3-(2-methylpropoxy)-
CID 558764
3-Ethoxy-2-methyl-2-cyclohexen-1-one
CID 567029
2-Cyclohexen-1-one, 3-ethoxy-5-methyl-
CID 10855691
2-Cyclohexen-1-one, 2,6,6-trimethyl-3-(2-methylpropoxy)-
CID 10921765
6-Butyl-3-methoxy-2-cyclohexen-1-one
CID 580988

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 156761723) is 3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC(=O)C(C)=C(OCCCC)C1.
What is the InChIKey of 3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is SSMPWAMCSREWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-7-16-14-9-12(10(2)3)8-13(15)11(14)4/h12H,2,5-9H2,1,3-4H3.
What are the key properties of 3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 156761723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).