ethyl 4-oxocyclohexane-1-carboxylate;toluene

C16H22O3 — CID 174392547

IUPACethyl 4-oxocyclohexane-1-carboxylate;toluene
SMILESCCOC(=O)C1CCC(=O)CC1.Cc1ccccc1
InChIInChI=1S/C9H14O3.C7H8/c1-2-12-9(11)7-3-5-8(10)6-4-7;1-7-5-3-2-4-6-7/h7H,2-6H2,1H3;2-6H,1H3
InChIKeyKGHJPKXTUXHGNY-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.30
Rot. Bonds2

About ethyl 4-oxocyclohexane-1-carboxylate;toluene

ethyl 4-oxocyclohexane-1-carboxylate;toluene (PubChem CID 174392547) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 4-oxocyclohexane-1-carboxylate;toluene.

Molecular Properties

Compound Nameethyl 4-oxocyclohexane-1-carboxylate;toluene
PubChem CID174392547
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 4-oxocyclohexane-1-carboxylate;toluene
SMILESCCOC(=O)C1CCC(=O)CC1.Cc1ccccc1
InChIInChI=1S/C9H14O3.C7H8/c1-2-12-9(11)7-3-5-8(10)6-4-7;1-7-5-3-2-4-6-7/h7H,2-6H2,1H3;2-6H,1H3
InChIKeyKGHJPKXTUXHGNY-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
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propyl 4-oxocyclohexane-1-carboxylate
CID 129121656
ethyl cyclopropanecarboxylate;3-methylphenol
CID 144863890
ethyl 1-(4-oxocyclohexyl)piperidine-4-carboxylate
CID 169225994
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
ethyl 1-benzyl-2-[(4-methylbenzoyl)amino]piperidine-4-carboxylate
CID 22359958
ethyl 4-oxocyclohexane-1-carboxylate;ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate;2-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-6-carboxylic acid
CID 159146033
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxocyclohexane-1-carboxylate;toluene?
The IUPAC name of ethyl 4-oxocyclohexane-1-carboxylate;toluene (CID 174392547) is ethyl 4-oxocyclohexane-1-carboxylate;toluene.
What is the SMILES notation for ethyl 4-oxocyclohexane-1-carboxylate;toluene?
The canonical SMILES for ethyl 4-oxocyclohexane-1-carboxylate;toluene is CCOC(=O)C1CCC(=O)CC1.Cc1ccccc1.
What is the InChIKey of ethyl 4-oxocyclohexane-1-carboxylate;toluene?
The InChIKey is KGHJPKXTUXHGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.C7H8/c1-2-12-9(11)7-3-5-8(10)6-4-7;1-7-5-3-2-4-6-7/h7H,2-6H2,1H3;2-6H,1H3.
What are the key properties of ethyl 4-oxocyclohexane-1-carboxylate;toluene?
ethyl 4-oxocyclohexane-1-carboxylate;toluene has a molecular weight of 262.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxocyclohexane-1-carboxylate;toluene is sourced from PubChem (CID 174392547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).