trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate

C12H18O3 — CID 11651394

IUPACtrans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
SMILESC=C[C@]1(C)C(C(=O)OC)C(=O)CC[C@H]1C
InChIInChI=1S/C12H18O3/c1-5-12(3)8(2)6-7-9(13)10(12)11(14)15-4/h5,8,10H,1,6-7H2,2-4H3/t8-,10?,12+/m1/s1
InChIKeyLDNDKONZXWQUQZ-ZBIPGQCISA-N
MW210.27 g/mol
LogP1.97
Rot. Bonds2

About trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate

trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate (PubChem CID 11651394) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
PubChem CID11651394
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nametrans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
SMILESC=C[C@]1(C)C(C(=O)OC)C(=O)CC[C@H]1C
InChIInChI=1S/C12H18O3/c1-5-12(3)8(2)6-7-9(13)10(12)11(14)15-4/h5,8,10H,1,6-7H2,2-4H3/t8-,10?,12+/m1/s1
InChIKeyLDNDKONZXWQUQZ-ZBIPGQCISA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-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

Frequently Asked Questions

What is the IUPAC name of trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate (CID 11651394) is trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate is C=C[C@]1(C)C(C(=O)OC)C(=O)CC[C@H]1C.
What is the InChIKey of trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate?
The InChIKey is LDNDKONZXWQUQZ-ZBIPGQCISA-N. The full InChI is InChI=1S/C12H18O3/c1-5-12(3)8(2)6-7-9(13)10(12)11(14)15-4/h5,8,10H,1,6-7H2,2-4H3/t8-,10?,12+/m1/s1.
What are the key properties of trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate?
trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11651394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).