ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate

C12H18O4 — CID 11107046

IUPACethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCC=O)CCCCC1=O
InChIInChI=1S/C12H18O4/c1-2-16-11(15)12(8-5-9-13)7-4-3-6-10(12)14/h9H,2-8H2,1H3
InChIKeyPCQNBOVVMWMJKF-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.66
Rot. Bonds5

About ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate

ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate (PubChem CID 11107046) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
PubChem CID11107046
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCC=O)CCCCC1=O
InChIInChI=1S/C12H18O4/c1-2-16-11(15)12(8-5-9-13)7-4-3-6-10(12)14/h9H,2-8H2,1H3
InChIKeyPCQNBOVVMWMJKF-UHFFFAOYSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11806001
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate
CID 23377742
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
ethyl (3S)-1-methyl-2-oxo-3-(3-oxopropyl)piperidine-3-carboxylate
CID 138616019
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate (CID 11107046) is ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate is CCOC(=O)C1(CCC=O)CCCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate?
The InChIKey is PCQNBOVVMWMJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-16-11(15)12(8-5-9-13)7-4-3-6-10(12)14/h9H,2-8H2,1H3.
What are the key properties of ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate?
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.66, 5 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-oxopropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 11107046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).