2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one

C22H34O3 — CID 123847886

IUPAC2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one
SMILESCCC=CC(=O)C=C1CC(CCC2(C)CCCC2=O)CCC1COC
InChIInChI=1S/C22H34O3/c1-4-5-7-20(23)15-19-14-17(9-10-18(19)16-25-3)11-13-22(2)12-6-8-21(22)24/h5,7,15,17-18H,4,6,8-14,16H2,1-3H3
InChIKeyCTAGOTSYJJUJPH-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.05
Rot. Bonds8

About 2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one

2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one (PubChem CID 123847886) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one
PubChem CID123847886
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one
SMILESCCC=CC(=O)C=C1CC(CCC2(C)CCCC2=O)CCC1COC
InChIInChI=1S/C22H34O3/c1-4-5-7-20(23)15-19-14-17(9-10-18(19)16-25-3)11-13-22(2)12-6-8-21(22)24/h5,7,15,17-18H,4,6,8-14,16H2,1-3H3
InChIKeyCTAGOTSYJJUJPH-UHFFFAOYSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one with MolForge

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Related Compounds

(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate
CID 10540425
Hexyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylcyclohexane-1-carboxylate
CID 20238160
2,5-Bis(8-methoxy-2,6-dimethyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione
CID 20238179
3-Ethyl-1-[1-(methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]heptan-1-one
CID 67368141
3-Ethyl-1-[1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]heptan-1-one
CID 67369623
1-[(1R)-1-(methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one
CID 67441337
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-8-methylnonan-1-one
CID 67498781
(2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one
CID 71200202
8-(Methoxymethyl)-3a-methyl-7-(2-oxohex-3-enylidene)-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-one
CID 123436790
4-(Methoxymethyl)-3-[6-(2-methoxy-1-methylcyclopentyl)hexyl]cyclohex-2-en-1-one
CID 124004684
(4aS,8R)-8-(methoxymethyl)-4a-methyl-6-(8-oxodecan-5-yl)-5,6,7,8-tetrahydronaphthalen-2-one
CID 134288831

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one?
The IUPAC name of 2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one (CID 123847886) is 2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one.
What is the SMILES notation for 2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one?
The canonical SMILES for 2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one is CCC=CC(=O)C=C1CC(CCC2(C)CCCC2=O)CCC1COC.
What is the InChIKey of 2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one?
The InChIKey is CTAGOTSYJJUJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-4-5-7-20(23)15-19-14-17(9-10-18(19)16-25-3)11-13-22(2)12-6-8-21(22)24/h5,7,15,17-18H,4,6,8-14,16H2,1-3H3.
What are the key properties of 2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one?
2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one has a molecular weight of 346.51 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(methoxymethyl)-3-(2-oxohex-3-enylidene)cyclohexyl]ethyl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 123847886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).