dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate

C11H14Cl2O4 — CID 134356786

IUPACdimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(Cl)(Cl)C(C)C1
InChIInChI=1S/C11H14Cl2O4/c1-6-4-7(9(14)16-2)8(10(15)17-3)5-11(6,12)13/h6H,4-5H2,1-3H3
InChIKeyKNDNNXNOPCMEHO-UHFFFAOYSA-N
MW281.13 g/mol
LogP2.23
Rot. Bonds2

About dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate

dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate (PubChem CID 134356786) has the molecular formula C11H14Cl2O4 and a molecular weight of 281.13 g/mol. Its IUPAC name is dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate
PubChem CID134356786
Molecular FormulaC11H14Cl2O4
Molecular Weight281.13 g/mol
Exact Mass280.03
IUPAC Namedimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(Cl)(Cl)C(C)C1
InChIInChI=1S/C11H14Cl2O4/c1-6-4-7(9(14)16-2)8(10(15)17-3)5-11(6,12)13/h6H,4-5H2,1-3H3
InChIKeyKNDNNXNOPCMEHO-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-2,4-dimethylcyclopentene-1-carboxylate
CID 58200009
trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate
CID 135039154
2-methoxycarbonyl-4-methylcyclohexene-1-carboxylic acid
CID 67483109
dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate
CID 117069886
dimethyl 2-chloro-2,3-dihydropyridine-4,5-dicarboxylate
CID 155031471
hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate
CID 13068956
tetramethyl (1Z,5Z)-3,7-di(propan-2-yl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylate
CID 11080386
dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate
CID 100947328
carbonic acid;1,1-dichloro-2-methylcyclopropane
CID 68873513
dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 129045730
dimethyl 2,3-dihydroxycyclohexa-1,3-diene-1,4-dicarboxylate
CID 54679371
dimethyl 3-prop-1-en-2-ylcyclobutene-1,2-dicarboxylate
CID 102272246

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate (CID 134356786) is dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC(Cl)(Cl)C(C)C1.
What is the InChIKey of dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate?
The InChIKey is KNDNNXNOPCMEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O4/c1-6-4-7(9(14)16-2)8(10(15)17-3)5-11(6,12)13/h6H,4-5H2,1-3H3.
What are the key properties of dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate?
dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate has a molecular weight of 281.13 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,4-dichloro-5-methylcyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 134356786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).