dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate

C11H17ClO4 — CID 13029056

IUPACdimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1CCCCC1(CCl)C(=O)OC
InChIInChI=1S/C11H17ClO4/c1-15-9(13)8-5-3-4-6-11(8,7-12)10(14)16-2/h8H,3-7H2,1-2H3
InChIKeyNDDYAZIVVDOEJX-UHFFFAOYSA-N
MW248.71 g/mol
LogP1.75
Rot. Bonds3

About dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate

dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate (PubChem CID 13029056) has the molecular formula C11H17ClO4 and a molecular weight of 248.71 g/mol. Its IUPAC name is dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate
PubChem CID13029056
Molecular FormulaC11H17ClO4
Molecular Weight248.71 g/mol
Exact Mass248.08
IUPAC Namedimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1CCCCC1(CCl)C(=O)OC
InChIInChI=1S/C11H17ClO4/c1-15-9(13)8-5-3-4-6-11(8,7-12)10(14)16-2/h8H,3-7H2,1-2H3
InChIKeyNDDYAZIVVDOEJX-UHFFFAOYSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate?
The IUPAC name of dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate (CID 13029056) is dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate is COC(=O)C1CCCCC1(CCl)C(=O)OC.
What is the InChIKey of dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate?
The InChIKey is NDDYAZIVVDOEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO4/c1-15-9(13)8-5-3-4-6-11(8,7-12)10(14)16-2/h8H,3-7H2,1-2H3.
What are the key properties of dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate?
dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate has a molecular weight of 248.71 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(chloromethyl)cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 13029056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).