ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate

C16H20O3 — CID 11402717

IUPACethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(C)cc2)CCCCC1=O
InChIInChI=1S/C16H20O3/c1-3-19-15(18)16(11-5-4-6-14(16)17)13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3
InChIKeyPHFSYASODOEKCN-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.94
Rot. Bonds3

About ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate

ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 11402717) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate
PubChem CID11402717
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nameethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(C)cc2)CCCCC1=O
InChIInChI=1S/C16H20O3/c1-3-19-15(18)16(11-5-4-6-14(16)17)13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3
InChIKeyPHFSYASODOEKCN-UHFFFAOYSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.94
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

ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate
CID 164684981
ethyl 1-(4-chloro-3-fluorophenyl)-2-oxocyclohexane-1-carboxylate
CID 69305621
ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 10085709
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 13040813
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate (CID 11402717) is ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(c2ccc(C)cc2)CCCCC1=O.
What is the InChIKey of ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is PHFSYASODOEKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-19-15(18)16(11-5-4-6-14(16)17)13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate?
ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11402717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).