ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate

C10H14O3 — CID 134856253

IUPACethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)C=CC1=O
InChIInChI=1S/C10H14O3/c1-3-13-10(12)8-6-7(2)4-5-9(8)11/h4-5,7-8H,3,6H2,1-2H3/t7?,8-/m1/s1
InChIKeyHTDAPGROBFRVAH-BRFYHDHCSA-N
MW182.22 g/mol
LogP1.33
Rot. Bonds2

About ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 134856253) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID134856253
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)C=CC1=O
InChIInChI=1S/C10H14O3/c1-3-13-10(12)8-6-7(2)4-5-9(8)11/h4-5,7-8H,3,6H2,1-2H3/t7?,8-/m1/s1
InChIKeyHTDAPGROBFRVAH-BRFYHDHCSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 66820646
Methyl 5-oxocyclohex-3-ene-1-carboxylate
CID 12647064
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
1,3-Dimethyl-2-oxocyclohex-3-enecarboxylic acid, methyl ester
CID 557505
5-(2-Acetoxyethyl)-6,6-dimethylcyclohex-2-enone
CID 19017389
Ethyl 5-oxocyclohex-3-ene-1-carboxylate
CID 15615678
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
5-Acetoxymethyl-2-cyclohexen-1-one
CID 14039097
6-Methyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 23216266

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 134856253) is ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1CC(C)C=CC1=O.
What is the InChIKey of ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is HTDAPGROBFRVAH-BRFYHDHCSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-13-10(12)8-6-7(2)4-5-9(8)11/h4-5,7-8H,3,6H2,1-2H3/t7?,8-/m1/s1.
What are the key properties of ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-5-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134856253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).