4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid

C14H24O4 — CID 174843506

IUPAC4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCCC1CCCCC1(CC)OC(=O)CCC(=O)O
InChIInChI=1S/C14H24O4/c1-3-11-7-5-6-10-14(11,4-2)18-13(17)9-8-12(15)16/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyXECUGLNYYJVGNO-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.14
Rot. Bonds6

About 4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid

4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid (PubChem CID 174843506) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid
PubChem CID174843506
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCCC1CCCCC1(CC)OC(=O)CCC(=O)O
InChIInChI=1S/C14H24O4/c1-3-11-7-5-6-10-14(11,4-2)18-13(17)9-8-12(15)16/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyXECUGLNYYJVGNO-UHFFFAOYSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
(1,2-diethylcyclohexyl) dihydrogen phosphate
CID 67296189
bis(1,2-diethylcyclohexyl) hydrogen phosphate
CID 67296328
sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate
CID 134586980
2-(1,2-diethylcyclohexyl)propanedioic acid
CID 69475153
3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol
CID 103377191
trans-(1R,2S)-1,2-diethylcyclohexan-1-ol
CID 86308413
ethyl 2,4-diethyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298264
2-[1-(1-aminopropyl)-2-ethylcyclohexyl]acetic acid
CID 66097102
[2-[(dimethylamino)methyl]-1-propylcyclohexyl] 2-phenylacetate;hydrochloride
CID 24837151
2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate
CID 91141680
trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate
CID 125426213

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid?
The IUPAC name of 4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid (CID 174843506) is 4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid?
The canonical SMILES for 4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid is CCC1CCCCC1(CC)OC(=O)CCC(=O)O.
What is the InChIKey of 4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid?
The InChIKey is XECUGLNYYJVGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-11-7-5-6-10-14(11,4-2)18-13(17)9-8-12(15)16/h11H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid?
4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 174843506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).