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

C10H16O3 — CID 12561744

IUPACcis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)C[C@@H]1C
InChIInChI=1S/C10H16O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h7,9H,3-6H2,1-2H3/t7-,9+/m0/s1
InChIKeyPYWSLDVKSOZIOJ-IONNQARKSA-N
MW184.23 g/mol
LogP1.55
Rot. Bonds2

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

cis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate (PubChem CID 12561744) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
PubChem CID12561744
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namecis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)C[C@@H]1C
InChIInChI=1S/C10H16O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h7,9H,3-6H2,1-2H3/t7-,9+/m0/s1
InChIKeyPYWSLDVKSOZIOJ-IONNQARKSA-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

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate (CID 12561744) is cis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC(=O)C[C@@H]1C.
What is the InChIKey of cis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is PYWSLDVKSOZIOJ-IONNQARKSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h7,9H,3-6H2,1-2H3/t7-,9+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate?
cis-ethyl (1R,2S)-2-methyl-4-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 cis-ethyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 12561744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).