diethyl 2-(2-chlorocyclohexyl)propanedioate

C13H21ClO4 — CID 70632513

IUPACdiethyl 2-(2-chlorocyclohexyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCCCC1Cl
InChIInChI=1S/C13H21ClO4/c1-3-17-12(15)11(13(16)18-4-2)9-7-5-6-8-10(9)14/h9-11H,3-8H2,1-2H3
InChIKeyXIYOZRNTPYHUAH-UHFFFAOYSA-N
MW276.76 g/mol
LogP2.53
Rot. Bonds5

About diethyl 2-(2-chlorocyclohexyl)propanedioate

diethyl 2-(2-chlorocyclohexyl)propanedioate (PubChem CID 70632513) has the molecular formula C13H21ClO4 and a molecular weight of 276.76 g/mol. Its IUPAC name is diethyl 2-(2-chlorocyclohexyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-chlorocyclohexyl)propanedioate
PubChem CID70632513
Molecular FormulaC13H21ClO4
Molecular Weight276.76 g/mol
Exact Mass276.11
IUPAC Namediethyl 2-(2-chlorocyclohexyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCCCC1Cl
InChIInChI=1S/C13H21ClO4/c1-3-17-12(15)11(13(16)18-4-2)9-7-5-6-8-10(9)14/h9-11H,3-8H2,1-2H3
InChIKeyXIYOZRNTPYHUAH-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2-bromocyclohexyl)propanedioate
CID 132573294
3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione
CID 131214336
ethyl (2S)-2-amino-2-[(1R)-2-hydroxycycloheptyl]acetate
CID 91367950
diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate
CID 139791909
diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate
CID 101041543
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl 2-cyclopentylpropanoate
CID 10654733
diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
CID 16663322
ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
CID 58682733
ethyl 2,3-dichlorocyclohexane-1-carboxylate
CID 174393055
ethyl 2-[(1S,2S)-2-methylcyclopentyl]propanoate
CID 10797593
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-chlorocyclohexyl)propanedioate?
The IUPAC name of diethyl 2-(2-chlorocyclohexyl)propanedioate (CID 70632513) is diethyl 2-(2-chlorocyclohexyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-chlorocyclohexyl)propanedioate?
The canonical SMILES for diethyl 2-(2-chlorocyclohexyl)propanedioate is CCOC(=O)C(C(=O)OCC)C1CCCCC1Cl.
What is the InChIKey of diethyl 2-(2-chlorocyclohexyl)propanedioate?
The InChIKey is XIYOZRNTPYHUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO4/c1-3-17-12(15)11(13(16)18-4-2)9-7-5-6-8-10(9)14/h9-11H,3-8H2,1-2H3.
What are the key properties of diethyl 2-(2-chlorocyclohexyl)propanedioate?
diethyl 2-(2-chlorocyclohexyl)propanedioate has a molecular weight of 276.76 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-chlorocyclohexyl)propanedioate is sourced from PubChem (CID 70632513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).