dimethyl 2-chlorocyclohexane-1,4-dicarboxylate

C10H15ClO4 — CID 66809701

IUPACdimethyl 2-chlorocyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)OC)C(Cl)C1
InChIInChI=1S/C10H15ClO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h6-8H,3-5H2,1-2H3
InChIKeyBEYHRZIKULNFBK-UHFFFAOYSA-N
MW234.68 g/mol
LogP1.36
Rot. Bonds2

About dimethyl 2-chlorocyclohexane-1,4-dicarboxylate

dimethyl 2-chlorocyclohexane-1,4-dicarboxylate (PubChem CID 66809701) has the molecular formula C10H15ClO4 and a molecular weight of 234.68 g/mol. Its IUPAC name is dimethyl 2-chlorocyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-chlorocyclohexane-1,4-dicarboxylate
PubChem CID66809701
Molecular FormulaC10H15ClO4
Molecular Weight234.68 g/mol
Exact Mass234.07
IUPAC Namedimethyl 2-chlorocyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)OC)C(Cl)C1
InChIInChI=1S/C10H15ClO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h6-8H,3-5H2,1-2H3
InChIKeyBEYHRZIKULNFBK-UHFFFAOYSA-N
XLogP1.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 51.36
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

trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate
CID 130961772
4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid
CID 23443945
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
cis-methyl (1S,3R)-3-(methylamino)cyclopentane-1-carboxylate
CID 90378778
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-chlorocyclohexane-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-chlorocyclohexane-1,4-dicarboxylate (CID 66809701) is dimethyl 2-chlorocyclohexane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-chlorocyclohexane-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-chlorocyclohexane-1,4-dicarboxylate is COC(=O)C1CCC(C(=O)OC)C(Cl)C1.
What is the InChIKey of dimethyl 2-chlorocyclohexane-1,4-dicarboxylate?
The InChIKey is BEYHRZIKULNFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h6-8H,3-5H2,1-2H3.
What are the key properties of dimethyl 2-chlorocyclohexane-1,4-dicarboxylate?
dimethyl 2-chlorocyclohexane-1,4-dicarboxylate has a molecular weight of 234.68 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-chlorocyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 66809701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).