methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid

C16H22O4 — CID 158288720

IUPACmethane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid
SMILESC.CCC(=O)CC(=O)c1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C15H18O4.CH4/c1-3-13(16)9-14(17)12-6-4-11(5-7-12)8-10(2)15(18)19;/h4-7,10H,3,8-9H2,1-2H3,(H,18,19);1H4
InChIKeyGLCCJOBZLMKYJC-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.14
Rot. Bonds7

About methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid

methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid (PubChem CID 158288720) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid.

Molecular Properties

Compound Namemethane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid
PubChem CID158288720
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid
SMILESC.CCC(=O)CC(=O)c1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C15H18O4.CH4/c1-3-13(16)9-14(17)12-6-4-11(5-7-12)8-10(2)15(18)19;/h4-7,10H,3,8-9H2,1-2H3,(H,18,19);1H4
InChIKeyGLCCJOBZLMKYJC-UHFFFAOYSA-N
XLogP3.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.14
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

3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690041
(2S)-2-methyl-3-[4-(4-oxopent-1-en-2-yl)phenyl]propanoic acid
CID 89268419
(2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid
CID 152952984
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-[4-[(methoxyamino)methyl]phenyl]-2-methylpropanoic acid
CID 90304871
3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690042

Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid?
The IUPAC name of methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid (CID 158288720) is methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid.
What is the SMILES notation for methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid?
The canonical SMILES for methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid is C.CCC(=O)CC(=O)c1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid?
The InChIKey is GLCCJOBZLMKYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4.CH4/c1-3-13(16)9-14(17)12-6-4-11(5-7-12)8-10(2)15(18)19;/h4-7,10H,3,8-9H2,1-2H3,(H,18,19);1H4.
What are the key properties of methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid?
methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-3-[4-(3-oxopentanoyl)phenyl]propanoic acid is sourced from PubChem (CID 158288720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).