ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

C20H30O3 — CID 5374864

IUPACethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C/C=C(\C)CCC=C(C)C)CCC(=O)C=C1C
InChIInChI=1S/C20H30O3/c1-6-23-19(22)20(13-11-18(21)14-17(20)5)12-10-16(4)9-7-8-15(2)3/h8,10,14H,6-7,9,11-13H2,1-5H3/b16-10+
InChIKeyVNMYXSABFRPRAN-MHWRWJLKSA-N
MW318.46 g/mol
LogP4.93
Rot. Bonds7

About ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 5374864) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID5374864
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Nameethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C/C=C(\C)CCC=C(C)C)CCC(=O)C=C1C
InChIInChI=1S/C20H30O3/c1-6-23-19(22)20(13-11-18(21)14-17(20)5)12-10-16(4)9-7-8-15(2)3/h8,10,14H,6-7,9,11-13H2,1-5H3/b16-10+
InChIKeyVNMYXSABFRPRAN-MHWRWJLKSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-Carbethoxy-3-methyl-2-cyclohexen-1-one
CID 79020
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
ethyl 2-[(2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145992434
Ethyl 4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
CID 14869881
ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
Methyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11137754
ethyl 2-[(1S,2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145987596
ethyl 2-[(1R,2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145990776
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
2-Cyclohexene-1-carboxylic acid, 2-methyl-6-(1-methylethyl)-4-oxo-, ethyl ester
CID 91120
Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 90877

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate (CID 5374864) is ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)C1(C/C=C(\C)CCC=C(C)C)CCC(=O)C=C1C.
What is the InChIKey of ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is VNMYXSABFRPRAN-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-23-19(22)20(13-11-18(21)14-17(20)5)12-10-16(4)9-7-8-15(2)3/h8,10,14H,6-7,9,11-13H2,1-5H3/b16-10+.
What are the key properties of ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 5374864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).