ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate

C12H21ClO3 — CID 11368669

IUPACethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(Cl)C(O)C1CCCCC1
InChIInChI=1S/C12H21ClO3/c1-3-16-11(15)12(2,13)10(14)9-7-5-4-6-8-9/h9-10,14H,3-8H2,1-2H3
InChIKeyCBBXUDPRJWXENG-UHFFFAOYSA-N
MW248.75 g/mol
LogP2.49
Rot. Bonds4

About ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate

ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate (PubChem CID 11368669) has the molecular formula C12H21ClO3 and a molecular weight of 248.75 g/mol. Its IUPAC name is ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate
PubChem CID11368669
Molecular FormulaC12H21ClO3
Molecular Weight248.75 g/mol
Exact Mass248.12
IUPAC Nameethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(Cl)C(O)C1CCCCC1
InChIInChI=1S/C12H21ClO3/c1-3-16-11(15)12(2,13)10(14)9-7-5-4-6-8-9/h9-10,14H,3-8H2,1-2H3
InChIKeyCBBXUDPRJWXENG-UHFFFAOYSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847
ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 11120034
methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate
CID 12034295
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl (2R)-2-cyclohexyl-2-hydroxypropanoate
CID 97047914
ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
CID 104575915
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
diethyl 3-(cyclohexylmethyl)-2-ethyl-2-methylbutanedioate
CID 22241944
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973885
ethyl 2-cyclohexyl-2-ethoxypropanoate
CID 141274224
ethyl (2R)-2-cyclohexyl-2-ethylsulfonylacetate
CID 99991155
ethyl 2,2-difluoro-3-hydroxy-3-(oxan-4-yl)propanoate
CID 62396778

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate (CID 11368669) is ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate is CCOC(=O)C(C)(Cl)C(O)C1CCCCC1.
What is the InChIKey of ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate?
The InChIKey is CBBXUDPRJWXENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO3/c1-3-16-11(15)12(2,13)10(14)9-7-5-4-6-8-9/h9-10,14H,3-8H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate?
ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate has a molecular weight of 248.75 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-cyclohexyl-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 11368669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).