methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate

C13H20O2 — CID 57413274

IUPACmethyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate
SMILESCCC1(CC)C=CC(C)(C(=O)OC)C=C1
InChIInChI=1S/C13H20O2/c1-5-13(6-2)9-7-12(3,8-10-13)11(14)15-4/h7-10H,5-6H2,1-4H3
InChIKeyQEVSOSIJUBVJMU-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.10
Rot. Bonds3

About methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate

methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 57413274) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate
PubChem CID57413274
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namemethyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate
SMILESCCC1(CC)C=CC(C)(C(=O)OC)C=C1
InChIInChI=1S/C13H20O2/c1-5-13(6-2)9-7-12(3,8-10-13)11(14)15-4/h7-10H,5-6H2,1-4H3
InChIKeyQEVSOSIJUBVJMU-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-hydroxy-4,8-dimethylspiro[4.5]deca-6,9-diene-8-carboxylate
CID 10977441
methyl 1-ethyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842789
methyl 3-ethyl-2,3-dimethyloxirane-2-carboxylate
CID 12916411
methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate
CID 134474597
CID 132992098
CID 132992098
methyl 9-(9-ethylfluoren-9-yl)fluorene-9-carboxylate
CID 129253051
1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 22340681
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl (1S)-1-amino-2,2-diethylcyclopropane-1-carboxylate
CID 129385459
methyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
CID 14984831
dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate
CID 10661068
methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate
CID 45086506

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate (CID 57413274) is methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate is CCC1(CC)C=CC(C)(C(=O)OC)C=C1.
What is the InChIKey of methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is QEVSOSIJUBVJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-13(6-2)9-7-12(3,8-10-13)11(14)15-4/h7-10H,5-6H2,1-4H3.
What are the key properties of methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate?
methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-diethyl-1-methylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 57413274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).