3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid

C15H20O4 — CID 54187155

IUPAC3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid
SMILESCCC(CC)(Cc1ccccc1)OC(=O)CC(=O)O
InChIInChI=1S/C15H20O4/c1-3-15(4-2,19-14(18)10-13(16)17)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,16,17)
InChIKeyPFWHPZMKFZGZDC-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.81
Rot. Bonds7

About 3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid

3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid (PubChem CID 54187155) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid
PubChem CID54187155
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid
SMILESCCC(CC)(Cc1ccccc1)OC(=O)CC(=O)O
InChIInChI=1S/C15H20O4/c1-3-15(4-2,19-14(18)10-13(16)17)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,16,17)
InChIKeyPFWHPZMKFZGZDC-UHFFFAOYSA-N
XLogP2.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
(2-methyl-1-phenylbutan-2-yl) butanoate
CID 174407346
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
2-(2-benzyl-1-carboxybutan-2-yl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid
CID 121349040
4,4-difluoro-3-oxo-5-phenylpentanoic acid
CID 118342949
2-benzyl-2-hydroxybutanoic acid
CID 22013212
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436
2-benzyl-2-methylbutanoate
CID 53446573
1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate
CID 134916484
3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid
CID 159758434

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid?
The IUPAC name of 3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid (CID 54187155) is 3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid is CCC(CC)(Cc1ccccc1)OC(=O)CC(=O)O.
What is the InChIKey of 3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid?
The InChIKey is PFWHPZMKFZGZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-15(4-2,19-14(18)10-13(16)17)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid?
3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid is sourced from PubChem (CID 54187155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).