cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate

C11H18O3 — CID 131850631

IUPACcis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCCC[C@@H](C)C1=O
InChIInChI=1S/C11H18O3/c1-8-6-4-3-5-7-9(10(8)12)11(13)14-2/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyXVMTWHFONXGCDD-BDAKNGLRSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds1

About cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate

cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate (PubChem CID 131850631) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate
PubChem CID131850631
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namecis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCCC[C@@H](C)C1=O
InChIInChI=1S/C11H18O3/c1-8-6-4-3-5-7-9(10(8)12)11(13)14-2/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyXVMTWHFONXGCDD-BDAKNGLRSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.94
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

ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
2-(2,2-dimethoxyacetyl)-6-methylcyclohexan-1-one
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trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate
CID 129386150
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
3-methoxycarbonylcyclohexene-1,2-dicarboxylic acid
CID 57311461
methyl 2-methylidenecyclopentane-1-carboxylate
CID 557112
ethane;methyl cyclohexanecarboxylate
CID 90871014
dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750
methyl 5-(3-methoxycarbonyl-2-oxocycloheptyl)pyridine-3-carboxylate
CID 68926532
methyl 5-oxocyclodecane-1-carboxylate
CID 14288663
methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate
CID 67095895
methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 54291648

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate (CID 131850631) is cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate is COC(=O)[C@H]1CCCCC[C@@H](C)C1=O.
What is the InChIKey of cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate?
The InChIKey is XVMTWHFONXGCDD-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18O3/c1-8-6-4-3-5-7-9(10(8)12)11(13)14-2/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate?
cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-methyl-2-oxocyclooctane-1-carboxylate is sourced from PubChem (CID 131850631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).