ethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate

C14H20O4 — CID 10467380

IUPACethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C2CCCC(=O)C2)CCCC1=O
InChIInChI=1S/C14H20O4/c1-2-18-13(17)14(8-4-7-12(14)16)10-5-3-6-11(15)9-10/h10H,2-9H2,1H3
InChIKeyHGBWVALBOQUXST-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.05
Rot. Bonds3

About ethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate

ethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate (PubChem CID 10467380) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate
PubChem CID10467380
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C2CCCC(=O)C2)CCCC1=O
InChIInChI=1S/C14H20O4/c1-2-18-13(17)14(8-4-7-12(14)16)10-5-3-6-11(15)9-10/h10H,2-9H2,1H3
InChIKeyHGBWVALBOQUXST-UHFFFAOYSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate (CID 10467380) is ethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate is CCOC(=O)C1(C2CCCC(=O)C2)CCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate?
The InChIKey is HGBWVALBOQUXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-18-13(17)14(8-4-7-12(14)16)10-5-3-6-11(15)9-10/h10H,2-9H2,1H3.
What are the key properties of ethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate?
ethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-(3-oxocyclohexyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 10467380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).