4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid

C13H22O4 — CID 54253433

IUPAC4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)OCC1CCCCC1
InChIInChI=1S/C13H22O4/c1-13(2,8-11(14)15)12(16)17-9-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyQYJBHTBKGVTREF-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.61
Rot. Bonds5

About 4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid

4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 54253433) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid
PubChem CID54253433
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)OCC1CCCCC1
InChIInChI=1S/C13H22O4/c1-13(2,8-11(14)15)12(16)17-9-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyQYJBHTBKGVTREF-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentylmethyl 2-amino-2-methylpropanoate
CID 66321792
cyclohexylmethyl 2-amino-2-methylbutanoate
CID 79799242
cyclopropylmethyl 3-amino-2,2-dimethylpropanoate
CID 115428189
4-(cyclohexylmethoxy)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 59030191
cyclohexylmethyl (2S)-2-amino-2-methyl-3-phenylpropanoate;hydrochloride
CID 162724550
cyclopentylmethyl 2,2,2-trichloroacetate
CID 66868515
cyclohexylmethyl 2-chloro-2,2-difluoroacetate
CID 91692578
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
3-(cyclohexylmethoxy)-3-oxopropanoic acid
CID 19378623
cyclopropylmethyl 2-bromo-2-methylpropanoate
CID 134896391
cyclopentylmethyl 2-amino-3,3-dimethylbutanoate
CID 66321580
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid (CID 54253433) is 4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)O)C(=O)OCC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid?
The InChIKey is QYJBHTBKGVTREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-13(2,8-11(14)15)12(16)17-9-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid?
4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 54253433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).