2-[4-(2-oxoundecyl)phenyl]acetic acid

C19H28O3 — CID 157258088

IUPAC2-[4-(2-oxoundecyl)phenyl]acetic acid
SMILESCCCCCCCCCC(=O)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H28O3/c1-2-3-4-5-6-7-8-9-18(20)14-16-10-12-17(13-11-16)15-19(21)22/h10-13H,2-9,14-15H2,1H3,(H,21,22)
InChIKeyAXCZIORRXLSKEW-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.57
Rot. Bonds12

About 2-[4-(2-oxoundecyl)phenyl]acetic acid

2-[4-(2-oxoundecyl)phenyl]acetic acid (PubChem CID 157258088) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[4-(2-oxoundecyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-oxoundecyl)phenyl]acetic acid
PubChem CID157258088
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name2-[4-(2-oxoundecyl)phenyl]acetic acid
SMILESCCCCCCCCCC(=O)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H28O3/c1-2-3-4-5-6-7-8-9-18(20)14-16-10-12-17(13-11-16)15-19(21)22/h10-13H,2-9,14-15H2,1H3,(H,21,22)
InChIKeyAXCZIORRXLSKEW-UHFFFAOYSA-N
XLogP4.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylheptadecan-2-one
CID 12920609
1-[4-(hydroxymethyl)phenyl]henicosan-2-one
CID 156644119
1-(4-methylphenyl)undecan-2-one
CID 63409898
hydroxy-oxo-[2-[4-(2-oxopentadecyl)phenyl]ethyl]phosphanium
CID 157484241
8-oxo-9-phenylnonanoic acid
CID 58119944
1-(3,5-dimethylphenyl)undecan-2-one
CID 63409539
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one
CID 161340665
1-phenyldecane-2,9-dione
CID 146832793
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
4-octylsulfanyl-1-phenylbutan-2-one
CID 67775620
1-pyridin-3-yldecan-2-one
CID 62621024

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxoundecyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-oxoundecyl)phenyl]acetic acid (CID 157258088) is 2-[4-(2-oxoundecyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-oxoundecyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-oxoundecyl)phenyl]acetic acid is CCCCCCCCCC(=O)Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-oxoundecyl)phenyl]acetic acid?
The InChIKey is AXCZIORRXLSKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-2-3-4-5-6-7-8-9-18(20)14-16-10-12-17(13-11-16)15-19(21)22/h10-13H,2-9,14-15H2,1H3,(H,21,22).
What are the key properties of 2-[4-(2-oxoundecyl)phenyl]acetic acid?
2-[4-(2-oxoundecyl)phenyl]acetic acid has a molecular weight of 304.43 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxoundecyl)phenyl]acetic acid is sourced from PubChem (CID 157258088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).