methanol;2-oxo-2-(3-pentylphenyl)acetic acid

C14H20O4 — CID 144699085

IUPACmethanol;2-oxo-2-(3-pentylphenyl)acetic acid
SMILESCCCCCc1cccc(C(=O)C(=O)O)c1.CO
InChIInChI=1S/C13H16O3.CH4O/c1-2-3-4-6-10-7-5-8-11(9-10)12(14)13(15)16;1-2/h5,7-9H,2-4,6H2,1H3,(H,15,16);2H,1H3
InChIKeyBUVKEDFPGGOPNG-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.30
Rot. Bonds6

About methanol;2-oxo-2-(3-pentylphenyl)acetic acid

methanol;2-oxo-2-(3-pentylphenyl)acetic acid (PubChem CID 144699085) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methanol;2-oxo-2-(3-pentylphenyl)acetic acid.

Molecular Properties

Compound Namemethanol;2-oxo-2-(3-pentylphenyl)acetic acid
PubChem CID144699085
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethanol;2-oxo-2-(3-pentylphenyl)acetic acid
SMILESCCCCCc1cccc(C(=O)C(=O)O)c1.CO
InChIInChI=1S/C13H16O3.CH4O/c1-2-3-4-6-10-7-5-8-11(9-10)12(14)13(15)16;1-2/h5,7-9H,2-4,6H2,1H3,(H,15,16);2H,1H3
InChIKeyBUVKEDFPGGOPNG-UHFFFAOYSA-N
XLogP2.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
2-[3-(2-fluoroethyl)phenyl]-2-oxoacetic acid
CID 117285932
3-octadec-7-enylbenzoic acid
CID 142668812
acetyl 3-octylbenzoate
CID 57291540
N-hydroxy-N-methyl-3-tridecylbenzamide
CID 159220430
lithium 3-butylbenzoate
CID 101299949
N-(hydroxymethyl)-3-tetradecylbenzamide
CID 57272721
2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid
CID 117109001
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
carbonic acid;pentylbenzene
CID 157127683
1,3-di(tetradecyl)benzene
CID 91053224

Frequently Asked Questions

What is the IUPAC name of methanol;2-oxo-2-(3-pentylphenyl)acetic acid?
The IUPAC name of methanol;2-oxo-2-(3-pentylphenyl)acetic acid (CID 144699085) is methanol;2-oxo-2-(3-pentylphenyl)acetic acid.
What is the SMILES notation for methanol;2-oxo-2-(3-pentylphenyl)acetic acid?
The canonical SMILES for methanol;2-oxo-2-(3-pentylphenyl)acetic acid is CCCCCc1cccc(C(=O)C(=O)O)c1.CO.
What is the InChIKey of methanol;2-oxo-2-(3-pentylphenyl)acetic acid?
The InChIKey is BUVKEDFPGGOPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.CH4O/c1-2-3-4-6-10-7-5-8-11(9-10)12(14)13(15)16;1-2/h5,7-9H,2-4,6H2,1H3,(H,15,16);2H,1H3.
What are the key properties of methanol;2-oxo-2-(3-pentylphenyl)acetic acid?
methanol;2-oxo-2-(3-pentylphenyl)acetic acid has a molecular weight of 252.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-oxo-2-(3-pentylphenyl)acetic acid is sourced from PubChem (CID 144699085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).