bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate

C12H18Cl2O4 — CID 91697761

IUPACbis(2-chloroethyl) cyclohexane-1,2-dicarboxylate
SMILESO=C(OCCCl)C1CCCCC1C(=O)OCCCl
InChIInChI=1S/C12H18Cl2O4/c13-5-7-17-11(15)9-3-1-2-4-10(9)12(16)18-8-6-14/h9-10H,1-8H2
InChIKeyIKIDGIJIVUSXNH-UHFFFAOYSA-N
MW297.18 g/mol
LogP2.36
Rot. Bonds6

About bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate

bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91697761) has the molecular formula C12H18Cl2O4 and a molecular weight of 297.18 g/mol. Its IUPAC name is bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-chloroethyl) cyclohexane-1,2-dicarboxylate
PubChem CID91697761
Molecular FormulaC12H18Cl2O4
Molecular Weight297.18 g/mol
Exact Mass296.06
IUPAC Namebis(2-chloroethyl) cyclohexane-1,2-dicarboxylate
SMILESO=C(OCCCl)C1CCCCC1C(=O)OCCCl
InChIInChI=1S/C12H18Cl2O4/c13-5-7-17-11(15)9-3-1-2-4-10(9)12(16)18-8-6-14/h9-10H,1-8H2
InChIKeyIKIDGIJIVUSXNH-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 52.36
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

2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 91721777
2-O-(2-chloroethyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 91722283
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
CID 157438884
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 44518403
bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 118237282
cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate
CID 7052246
cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
CID 139880167
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
chloromethyl 2-methylcyclohexane-1-carboxylate
CID 141258978

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate (CID 91697761) is bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate is O=C(OCCCl)C1CCCCC1C(=O)OCCCl.
What is the InChIKey of bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is IKIDGIJIVUSXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2O4/c13-5-7-17-11(15)9-3-1-2-4-10(9)12(16)18-8-6-14/h9-10H,1-8H2.
What are the key properties of bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate?
bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 297.18 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91697761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).