2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid

C25H28O8 — CID 101455888

IUPAC2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid
SMILESO=C(CCCCCCCC(=O)OC(C(=O)O)c1ccccc1)OC(C(=O)O)c1ccccc1
InChIInChI=1S/C25H28O8/c26-20(32-22(24(28)29)18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(27)33-23(25(30)31)19-14-8-5-9-15-19/h4-9,12-15,22-23H,1-3,10-11,16-17H2,(H,28,29)(H,30,31)
InChIKeyJLWPRVQEFZZLOB-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.46
Rot. Bonds14

About 2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid

2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid (PubChem CID 101455888) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid.

Molecular Properties

Compound Name2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid
PubChem CID101455888
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid
SMILESO=C(CCCCCCCC(=O)OC(C(=O)O)c1ccccc1)OC(C(=O)O)c1ccccc1
InChIInChI=1S/C25H28O8/c26-20(32-22(24(28)29)18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(27)33-23(25(30)31)19-14-8-5-9-15-19/h4-9,12-15,22-23H,1-3,10-11,16-17H2,(H,28,29)(H,30,31)
InChIKeyJLWPRVQEFZZLOB-UHFFFAOYSA-N
XLogP4.46
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-(2-hydroxy-2-phenylacetyl)oxy-2-phenylacetic acid
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(3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid
CID 68950458
20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate
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2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid
CID 21454891
(2-amino-2-oxo-1-phenylethyl) 4-cyclohexylbutanoate
CID 43038716
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid
CID 122589190
(2-oxo-1-phenylbutyl) propanoate
CID 102378018
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
CID 3746412

Frequently Asked Questions

What is the IUPAC name of 2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid?
The IUPAC name of 2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid (CID 101455888) is 2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid.
What is the SMILES notation for 2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid?
The canonical SMILES for 2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid is O=C(CCCCCCCC(=O)OC(C(=O)O)c1ccccc1)OC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid?
The InChIKey is JLWPRVQEFZZLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O8/c26-20(32-22(24(28)29)18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(27)33-23(25(30)31)19-14-8-5-9-15-19/h4-9,12-15,22-23H,1-3,10-11,16-17H2,(H,28,29)(H,30,31).
What are the key properties of 2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid?
2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid has a molecular weight of 456.49 g/mol, XLogP of 4.46, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid is sourced from PubChem (CID 101455888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).