trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate

C10H16O3 — CID 854154

IUPACtrans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H](C)CC1=O
InChIInChI=1S/C10H16O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyFFVHHWOJYFCNJP-HTQZYQBOSA-N
MW184.23 g/mol
LogP1.55
Rot. Bonds2

About trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate

trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate (PubChem CID 854154) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
PubChem CID854154
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nametrans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H](C)CC1=O
InChIInChI=1S/C10H16O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyFFVHHWOJYFCNJP-HTQZYQBOSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133056682
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
ethyl 1-carbonochloridoyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133060225
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl (3S)-4-oxooxolane-3-carboxylate
CID 86333448
ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate
CID 50923203
ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
CID 141245686
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate (CID 854154) is trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CC[C@@H](C)CC1=O.
What is the InChIKey of trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is FFVHHWOJYFCNJP-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate?
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 854154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).