diethyl 2-(2-oxocyclohexyl)butanedioate

C14H22O5 — CID 6636230

IUPACdiethyl 2-(2-oxocyclohexyl)butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C1CCCCC1=O
InChIInChI=1S/C14H22O5/c1-3-18-13(16)9-11(14(17)19-4-2)10-7-5-6-8-12(10)15/h10-11H,3-9H2,1-2H3
InChIKeyBMKWDKJRIPMWTI-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.88
Rot. Bonds6

About diethyl 2-(2-oxocyclohexyl)butanedioate

diethyl 2-(2-oxocyclohexyl)butanedioate (PubChem CID 6636230) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is diethyl 2-(2-oxocyclohexyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(2-oxocyclohexyl)butanedioate
PubChem CID6636230
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namediethyl 2-(2-oxocyclohexyl)butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C1CCCCC1=O
InChIInChI=1S/C14H22O5/c1-3-18-13(16)9-11(14(17)19-4-2)10-7-5-6-8-12(10)15/h10-11H,3-9H2,1-2H3
InChIKeyBMKWDKJRIPMWTI-UHFFFAOYSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-oxocyclohexyl)butanoate
CID 58785848
methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate
CID 86315618
(2S)-2-[(2S)-butan-2-yl]cyclohexan-1-one
CID 6992619
2-butan-2-ylcyclohexan-1-one;ethanol
CID 175323159
2-[(1S)-1-hydroxypropyl]cyclohexan-1-one
CID 10749429
2-(1-hydroxybutyl)cycloheptan-1-one
CID 22618934
dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
CID 101252354
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one
CID 13445935
ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate
CID 82017413
diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate
CID 16681484
ethyl 2-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]propanoate
CID 79546859

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-oxocyclohexyl)butanedioate?
The IUPAC name of diethyl 2-(2-oxocyclohexyl)butanedioate (CID 6636230) is diethyl 2-(2-oxocyclohexyl)butanedioate.
What is the SMILES notation for diethyl 2-(2-oxocyclohexyl)butanedioate?
The canonical SMILES for diethyl 2-(2-oxocyclohexyl)butanedioate is CCOC(=O)CC(C(=O)OCC)C1CCCCC1=O.
What is the InChIKey of diethyl 2-(2-oxocyclohexyl)butanedioate?
The InChIKey is BMKWDKJRIPMWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-3-18-13(16)9-11(14(17)19-4-2)10-7-5-6-8-12(10)15/h10-11H,3-9H2,1-2H3.
What are the key properties of diethyl 2-(2-oxocyclohexyl)butanedioate?
diethyl 2-(2-oxocyclohexyl)butanedioate has a molecular weight of 270.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-oxocyclohexyl)butanedioate is sourced from PubChem (CID 6636230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).