2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid

C25H28O8 — CID 58764588

IUPAC2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid
SMILESCCC(c1ccccc1)C(C(=O)O)C(C(=O)O)C(C(=O)O)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H28O8/c1-3-18(17-12-8-5-9-13-17)20(23(28)29)21(24(30)31)19(22(26)27)15(2)25(32)33-14-16-10-6-4-7-11-16/h4-13,15,18-21H,3,14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyDAXUCOIANCPSSB-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.66
Rot. Bonds12

About 2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid

2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid (PubChem CID 58764588) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid.

Molecular Properties

Compound Name2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid
PubChem CID58764588
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid
SMILESCCC(c1ccccc1)C(C(=O)O)C(C(=O)O)C(C(=O)O)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H28O8/c1-3-18(17-12-8-5-9-13-17)20(23(28)29)21(24(30)31)19(22(26)27)15(2)25(32)33-14-16-10-6-4-7-11-16/h4-13,15,18-21H,3,14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyDAXUCOIANCPSSB-UHFFFAOYSA-N
XLogP3.66
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate
CID 18344467
2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid
CID 20780595
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate
CID 101238187
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl 4-amino-3,4-diphenylbutanoate
CID 15355049

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid?
The IUPAC name of 2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid (CID 58764588) is 2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid.
What is the SMILES notation for 2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid?
The canonical SMILES for 2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid is CCC(c1ccccc1)C(C(=O)O)C(C(=O)O)C(C(=O)O)C(C)C(=O)OCc1ccccc1.
What is the InChIKey of 2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid?
The InChIKey is DAXUCOIANCPSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O8/c1-3-18(17-12-8-5-9-13-17)20(23(28)29)21(24(30)31)19(22(26)27)15(2)25(32)33-14-16-10-6-4-7-11-16/h4-13,15,18-21H,3,14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid?
2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid has a molecular weight of 456.49 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid is sourced from PubChem (CID 58764588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).