4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C15H24O3 — CID 71321453

IUPAC4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=CC1C(OCC)OCC
InChIInChI=1S/C15H24O3/c1-6-17-15(18-7-2)13-8-11(5)14(16)9-12(13)10(3)4/h8,12-13,15H,3,6-7,9H2,1-2,4-5H3
InChIKeyVWRQMCSSPUCVTH-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.11
Rot. Bonds6

About 4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 71321453) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID71321453
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=CC1C(OCC)OCC
InChIInChI=1S/C15H24O3/c1-6-17-15(18-7-2)13-8-11(5)14(16)9-12(13)10(3)4/h8,12-13,15H,3,6-7,9H2,1-2,4-5H3
InChIKeyVWRQMCSSPUCVTH-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606720
3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate
CID 46218233
6-((1,3-Dioxolan-2-yl)-2-ethyl)-5-isopropenyl-2-methyl-2-cyclohexen-1-one
CID 129705601
(5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 134897808
(5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
CID 154720694
(4R)-4-[2-(methoxymethoxy)ethyl]cyclohex-2-en-1-one
CID 162418960
Carvotanacetone, 8-acetoxy
CID 91749975
4-(Dimethoxymethyl)-3,4-dimethyl-2-cyclohexen-1-one
CID 554374
(5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 11066324
4-(Dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 13374312
2-(3,3-Diethoxypropyl)cyclohex-2-en-1-one
CID 85749063
5-(1-Ethoxyethoxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 57218912

Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 71321453) is 4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC(=O)C(C)=CC1C(OCC)OCC.
What is the InChIKey of 4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is VWRQMCSSPUCVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-17-15(18-7-2)13-8-11(5)14(16)9-12(13)10(3)4/h8,12-13,15H,3,6-7,9H2,1-2,4-5H3.
What are the key properties of 4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 71321453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).