cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate

C10H16O3 — CID 146260814

IUPACcis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)CCC[C@H]1C
InChIInChI=1S/C10H16O3/c1-7-5-4-6-8(11)10(7,2)9(12)13-3/h7H,4-6H2,1-3H3/t7-,10-/m1/s1
InChIKeyAHKWZBQXVHULDJ-GMSGAONNSA-N
MW184.23 g/mol
LogP1.55
Rot. Bonds1

About cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate

cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate (PubChem CID 146260814) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
PubChem CID146260814
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namecis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)CCC[C@H]1C
InChIInChI=1S/C10H16O3/c1-7-5-4-6-8(11)10(7,2)9(12)13-3/h7H,4-6H2,1-3H3/t7-,10-/m1/s1
InChIKeyAHKWZBQXVHULDJ-GMSGAONNSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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'}

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Related Compounds

trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate
CID 24972285
2-amino-2,3-dimethylcyclohexan-1-one
CID 141130912
methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
CID 135039280
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
methyl (3R,5R,6R)-6-methyl-10-oxospiro[4.5]decane-3-carboxylate
CID 135041714
methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate
CID 135039306
cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate
CID 10330815
methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate
CID 14337578
2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate (CID 146260814) is cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate is COC(=O)[C@@]1(C)C(=O)CCC[C@H]1C.
What is the InChIKey of cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate?
The InChIKey is AHKWZBQXVHULDJ-GMSGAONNSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-5-4-6-8(11)10(7,2)9(12)13-3/h7H,4-6H2,1-3H3/t7-,10-/m1/s1.
What are the key properties of cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate?
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 146260814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).