cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid

C11H16O5 — CID 135036834

IUPACcis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@]1(C)CCC[C@](C)(C(=O)O)C1=O
InChIInChI=1S/C11H16O5/c1-10(8(13)14)5-4-6-11(2,7(10)12)9(15)16-3/h4-6H2,1-3H3,(H,13,14)/t10-,11+/m0/s1
InChIKeyZPXYMAHXKBOZMG-WDEREUQCSA-N
MW228.24 g/mol
LogP1.01
Rot. Bonds2

About cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid

cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid (PubChem CID 135036834) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid
PubChem CID135036834
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namecis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@]1(C)CCC[C@](C)(C(=O)O)C1=O
InChIInChI=1S/C11H16O5/c1-10(8(13)14)5-4-6-11(2,7(10)12)9(15)16-3/h4-6H2,1-3H3,(H,13,14)/t10-,11+/m0/s1
InChIKeyZPXYMAHXKBOZMG-WDEREUQCSA-N
XLogP1.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid
CID 91505237
ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
CID 1268168
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
1-methyl-2-oxocycloheptane-1-carboxylic acid
CID 19704452
methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate
CID 5355187
methyl 4-methyl-3-oxopiperidine-4-carboxylate
CID 84654077
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride
CID 155893158
methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
CID 12576327
9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
CID 91401629
1-methyl-2-propan-2-ylidenecyclopentane-1-carboxylic acid
CID 118389135
methyl 2-methyloxolane-2-carboxylate;2-methyloxolane-2-carboxylic acid
CID 161258796

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid (CID 135036834) is cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid is COC(=O)[C@]1(C)CCC[C@](C)(C(=O)O)C1=O.
What is the InChIKey of cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is ZPXYMAHXKBOZMG-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16O5/c1-10(8(13)14)5-4-6-11(2,7(10)12)9(15)16-3/h4-6H2,1-3H3,(H,13,14)/t10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 228.24 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 135036834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).