3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane

C15H26O3 — CID 142558036

IUPAC3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane
SMILESCC.CC1CCC(CCC2OCCCO2)=CC1=O
InChIInChI=1S/C13H20O3.C2H6/c1-10-3-4-11(9-12(10)14)5-6-13-15-7-2-8-16-13;1-2/h9-10,13H,2-8H2,1H3;1-2H3
InChIKeyKELONPKDPUSDBZ-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.48
Rot. Bonds3

About 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane

3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane (PubChem CID 142558036) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane.

Molecular Properties

Compound Name3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane
PubChem CID142558036
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane
SMILESCC.CC1CCC(CCC2OCCCO2)=CC1=O
InChIInChI=1S/C13H20O3.C2H6/c1-10-3-4-11(9-12(10)14)5-6-13-15-7-2-8-16-13;1-2/h9-10,13H,2-8H2,1H3;1-2H3
InChIKeyKELONPKDPUSDBZ-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane 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

3-[4-(Oxan-2-yloxy)butyl]cyclohex-2-en-1-one
CID 135025098
3-[2-(1,3-Dioxan-2-yl)ethyl]-2-cyclohexen-1-one
CID 11310340
(5R,6S)-5-methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 13918385
(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 24776730
4-[2-(Oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one
CID 134858471
3-[4-(1,3-Dioxan-2-yl)butyl]cyclopent-2-en-1-one
CID 134963564
4-Methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 135016162
4-[1,3]Dioxan-2-yl-3,4-dimethylcyclohex-2-enone
CID 560108
3-[4-(Oxan-2-yloxy)pentyl]cyclohex-2-en-1-one
CID 10730486
3-[6-(Oxan-2-yloxy)hexyl]cyclohex-2-en-1-one
CID 10779149
5-Methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 13918384
1-(1,3-Dioxan-2-yl)-4,8-dimethylnon-7-en-1-one
CID 20293141

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane?
The IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane (CID 142558036) is 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane.
What is the SMILES notation for 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane?
The canonical SMILES for 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane is CC.CC1CCC(CCC2OCCCO2)=CC1=O.
What is the InChIKey of 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane?
The InChIKey is KELONPKDPUSDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3.C2H6/c1-10-3-4-11(9-12(10)14)5-6-13-15-7-2-8-16-13;1-2/h9-10,13H,2-8H2,1H3;1-2H3.
What are the key properties of 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane?
3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane has a molecular weight of 254.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane is sourced from PubChem (CID 142558036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).