ethyl 3-methyl-2-oxocycloheptane-1-carboxylate

C11H18O3 — CID 22173688

IUPACethyl 3-methyl-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1CCCCC(C)C1=O
InChIInChI=1S/C11H18O3/c1-3-14-11(13)9-7-5-4-6-8(2)10(9)12/h8-9H,3-7H2,1-2H3
InChIKeyXVQWORTTZYDPSZ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds2

About ethyl 3-methyl-2-oxocycloheptane-1-carboxylate

ethyl 3-methyl-2-oxocycloheptane-1-carboxylate (PubChem CID 22173688) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxocycloheptane-1-carboxylate
PubChem CID22173688
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 3-methyl-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1CCCCC(C)C1=O
InChIInChI=1S/C11H18O3/c1-3-14-11(13)9-7-5-4-6-8(2)10(9)12/h8-9H,3-7H2,1-2H3
InChIKeyXVQWORTTZYDPSZ-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxocycloheptane-1-carboxylate?
The IUPAC name of ethyl 3-methyl-2-oxocycloheptane-1-carboxylate (CID 22173688) is ethyl 3-methyl-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-oxocycloheptane-1-carboxylate is CCOC(=O)C1CCCCC(C)C1=O.
What is the InChIKey of ethyl 3-methyl-2-oxocycloheptane-1-carboxylate?
The InChIKey is XVQWORTTZYDPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-14-11(13)9-7-5-4-6-8(2)10(9)12/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 3-methyl-2-oxocycloheptane-1-carboxylate?
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 22173688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).