trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate

C10H15ClO3 — CID 130891027

IUPACtrans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C[C@H](Cl)CCC1=O
InChIInChI=1S/C10H15ClO3/c1-3-14-9(13)10(2)6-7(11)4-5-8(10)12/h7H,3-6H2,1-2H3/t7-,10+/m1/s1
InChIKeyPRFSFQHUEUXIAY-XCBNKYQSSA-N
MW218.68 g/mol
LogP1.92
Rot. Bonds2

About trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate

trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate (PubChem CID 130891027) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
PubChem CID130891027
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Nametrans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C[C@H](Cl)CCC1=O
InChIInChI=1S/C10H15ClO3/c1-3-14-9(13)10(2)6-7(11)4-5-8(10)12/h7H,3-6H2,1-2H3/t7-,10+/m1/s1
InChIKeyPRFSFQHUEUXIAY-XCBNKYQSSA-N
XLogP1.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
CID 54363469
ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate
CID 131722424
cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate
CID 98541699
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate
CID 10330815
ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate
CID 20603009
ethyl N-[(1R,5S)-5,8,8-trimethyl-4,7-dioxo-6-azabicyclo[3.2.1]octan-6-yl]carbamate
CID 98172614
cis-ethyl (1R,2R)-2-methyl-5-oxo-1-(2-oxoethyl)cyclopentane-1-carboxylate
CID 134967196

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate (CID 130891027) is trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)[C@@]1(C)C[C@H](Cl)CCC1=O.
What is the InChIKey of trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is PRFSFQHUEUXIAY-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H15ClO3/c1-3-14-9(13)10(2)6-7(11)4-5-8(10)12/h7H,3-6H2,1-2H3/t7-,10+/m1/s1.
What are the key properties of trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate?
trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 218.68 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 130891027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).