3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid

C15H26O3 — CID 142651191

IUPAC3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid
SMILESCCCC1CCC(CCC(C(C)=O)C(=O)O)CC1
InChIInChI=1S/C15H26O3/c1-3-4-12-5-7-13(8-6-12)9-10-14(11(2)16)15(17)18/h12-14H,3-10H2,1-2H3,(H,17,18)
InChIKeyILCDASXBAVFXMC-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.66
Rot. Bonds7

About 3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid

3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid (PubChem CID 142651191) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid.

Molecular Properties

Compound Name3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid
PubChem CID142651191
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid
SMILESCCCC1CCC(CCC(C(C)=O)C(=O)O)CC1
InChIInChI=1S/C15H26O3/c1-3-4-12-5-7-13(8-6-12)9-10-14(11(2)16)15(17)18/h12-14H,3-10H2,1-2H3,(H,17,18)
InChIKeyILCDASXBAVFXMC-UHFFFAOYSA-N
XLogP3.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-2-ethoxycarbonylbutanoic acid
CID 103973612
2-hydroxy-2-(4-propylcyclohexyl)acetic acid
CID 66289223
2-(2-cyclopentylethyl)propanedioic acid
CID 23186368
2-(cyclopropylmethyl)-3-oxobutanoic acid
CID 135150499
2-methyl-3-oxo-3-[(4-propylcyclohexyl)amino]propanoic acid
CID 114898278
2-cyclopropyl-2-[(4-propylcyclohexyl)amino]acetic acid
CID 65060463
ethane;propane;propylcyclopropane
CID 145406182
3-amino-6-cyclopropyl-4-ethylhexanoic acid
CID 69268127
ethyl 2-acetyl-5-cyclohexylpentanoate
CID 18370639
2-(4-cyclopropylbutan-2-ylamino)hexanoic acid
CID 122039580
diethyl 2-(2-piperidin-4-ylethyl)propanedioate
CID 57155204
[(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate
CID 88953660

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid?
The IUPAC name of 3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid (CID 142651191) is 3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid.
What is the SMILES notation for 3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid?
The canonical SMILES for 3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid is CCCC1CCC(CCC(C(C)=O)C(=O)O)CC1.
What is the InChIKey of 3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid?
The InChIKey is ILCDASXBAVFXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-4-12-5-7-13(8-6-12)9-10-14(11(2)16)15(17)18/h12-14H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid?
3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid has a molecular weight of 254.37 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[2-(4-propylcyclohexyl)ethyl]butanoic acid is sourced from PubChem (CID 142651191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).