ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate

C20H30O3 — CID 549712

IUPACethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate
SMILESC=C(CCC=C(C)C)CCC1(C(=O)OCC)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/h8,14H,4,6-7,9-13H2,1-3,5H3
InChIKeyHDVFQMGEHVVJJB-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.93
Rot. Bonds8

About ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate

ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 549712) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID549712
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Nameethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate
SMILESC=C(CCC=C(C)C)CCC1(C(=O)OCC)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/h8,14H,4,6-7,9-13H2,1-3,5H3
InChIKeyHDVFQMGEHVVJJB-UHFFFAOYSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate with MolForge

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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
2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
ethyl 2-[(1S,2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145987596
ethyl 2-[(1R,2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145990776
ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate
CID 164610900
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate (CID 549712) is ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate is C=C(CCC=C(C)C)CCC1(C(=O)OCC)CCC(=O)C=C1C.
What is the InChIKey of ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is HDVFQMGEHVVJJB-UHFFFAOYSA-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/h8,14H,4,6-7,9-13H2,1-3,5H3.
What are the key properties of ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-(7-methyl-3-methylideneoct-6-enyl)-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 549712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).