3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C12H20O4 — CID 77230180

IUPAC3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(CC(=O)O)C1CCC1
InChIInChI=1S/C12H20O4/c1-12(2,3)16-11(15)9(7-10(13)14)8-5-4-6-8/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyUTCPRVINDLZKOF-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.22
Rot. Bonds4

About 3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 77230180) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID77230180
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(CC(=O)O)C1CCC1
InChIInChI=1S/C12H20O4/c1-12(2,3)16-11(15)9(7-10(13)14)8-5-4-6-8/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyUTCPRVINDLZKOF-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90086761
ditert-butyl 2,15-dicyclopropylhexadecanedioate
CID 66795575
tert-butyl 2-cyclopentylpropanoate
CID 142496420
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate
CID 135178601
tert-butyl 2-(1-aminopiperidin-4-yl)pentanoate
CID 174484144
2-[amino(cyclopentyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174534601
3-cyclobutylbutanoic acid
CID 82594402
(3S)-3-cyclobutylbutanoic acid
CID 96733267
4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid
CID 22337491
2-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70184619
tert-butyl 2-(3-aminocyclohexyl)propanoate
CID 163419841

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 77230180) is 3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C(CC(=O)O)C1CCC1.
What is the InChIKey of 3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is UTCPRVINDLZKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-12(2,3)16-11(15)9(7-10(13)14)8-5-4-6-8/h8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 77230180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).