3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

C29H46O6 — CID 159702131

IUPAC3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1(CCC2OCCCO2)CCC(C)C(=O)C1.CC1CCC(CCC2OCCCO2)=CC1=O
InChIInChI=1S/C16H26O3.C13H20O3/c1-12(2)16(7-5-13(3)14(17)11-16)8-6-15-18-9-4-10-19-15;1-10-3-4-11(9-12(10)14)5-6-13-15-7-2-8-16-13/h13,15H,1,4-11H2,2-3H3;9-10,13H,2-8H2,1H3
InChIKeyMXTHWODSYWNDJP-UHFFFAOYSA-N
MW490.68 g/mol
LogP5.94
Rot. Bonds7

About 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 159702131) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID159702131
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1(CCC2OCCCO2)CCC(C)C(=O)C1.CC1CCC(CCC2OCCCO2)=CC1=O
InChIInChI=1S/C16H26O3.C13H20O3/c1-12(2)16(7-5-13(3)14(17)11-16)8-6-15-18-9-4-10-19-15;1-10-3-4-11(9-12(10)14)5-6-13-15-7-2-8-16-13/h13,15H,1,4-11H2,2-3H3;9-10,13H,2-8H2,1H3
InChIKeyMXTHWODSYWNDJP-UHFFFAOYSA-N
XLogP5.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-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

(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 24776730
3-[2-(1,3-Dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one
CID 138532024
trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 138532027
(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one
CID 138532029
5-[2-(1,3-Dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 138532051
(2R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 141653860
3-[2-(1,3-Dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane
CID 142558036
3-[2-(1,3-Dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;6-methylcyclohex-2-en-1-one
CID 157711925
magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;methane;prop-1-ene;bis(trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one);bromide
CID 158106218
magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide
CID 158459954
5,5-dimethyl-3-[[(8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-3-yl]methyl]cyclohex-2-en-1-one
CID 10871770
3-But-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 11023181

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 159702131) is 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)C1(CCC2OCCCO2)CCC(C)C(=O)C1.CC1CCC(CCC2OCCCO2)=CC1=O.
What is the InChIKey of 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is MXTHWODSYWNDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3.C13H20O3/c1-12(2)16(7-5-13(3)14(17)11-16)8-6-15-18-9-4-10-19-15;1-10-3-4-11(9-12(10)14)5-6-13-15-7-2-8-16-13/h13,15H,1,4-11H2,2-3H3;9-10,13H,2-8H2,1H3.
What are the key properties of 3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 490.68 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 159702131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).