dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate

C12H18O4 — CID 54489796

IUPACdimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(C)(C)CC1
InChIInChI=1S/C12H18O4/c1-12(2)6-5-8(10(13)15-3)9(7-12)11(14)16-4/h5-7H2,1-4H3
InChIKeyXUXIEVYAUHTZIB-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds2

About dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate

dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate (PubChem CID 54489796) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate
PubChem CID54489796
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(C)(C)CC1
InChIInChI=1S/C12H18O4/c1-12(2)6-5-8(10(13)15-3)9(7-12)11(14)16-4/h5-7H2,1-4H3
InChIKeyXUXIEVYAUHTZIB-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
2,4,4-Trimethyl-1-cyclohexene-1-carboxylic acid
CID 11095026
Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 14159029
1-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 78039
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
Dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304405
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
Ethyl 2-methylcyclohex-1-ene-1-carboxylate
CID 14890156
1-Cyclohexene-1,4-dicarboxylic acid, 4-ethenyl-, dimethyl ester
CID 6610205
dimethyl (Z)-2-cyclohexylbut-2-enedioate
CID 13005768

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate (CID 54489796) is dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC(C)(C)CC1.
What is the InChIKey of dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate?
The InChIKey is XUXIEVYAUHTZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2)6-5-8(10(13)15-3)9(7-12)11(14)16-4/h5-7H2,1-4H3.
What are the key properties of dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate?
dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,4-dimethylcyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 54489796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).