2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid

C24H26O8 — CID 20780595

IUPAC2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid
SMILESCCC(C(=O)O)(c1ccccc1)C(C(=O)O)C(C(=O)O)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H26O8/c1-3-24(23(30)31,17-12-8-5-9-13-17)19(21(27)28)18(20(25)26)15(2)22(29)32-14-16-10-6-4-7-11-16/h4-13,15,18-19H,3,14H2,1-2H3,(H,25,26)(H,27,28)(H,30,31)
InChIKeyVWWJCLJGVPDNSK-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.20
Rot. Bonds11

About 2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid

2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid (PubChem CID 20780595) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid.

Molecular Properties

Compound Name2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid
PubChem CID20780595
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid
SMILESCCC(C(=O)O)(c1ccccc1)C(C(=O)O)C(C(=O)O)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H26O8/c1-3-24(23(30)31,17-12-8-5-9-13-17)19(21(27)28)18(20(25)26)15(2)22(29)32-14-16-10-6-4-7-11-16/h4-13,15,18-19H,3,14H2,1-2H3,(H,25,26)(H,27,28)(H,30,31)
InChIKeyVWWJCLJGVPDNSK-UHFFFAOYSA-N
XLogP3.20
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 58764588
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CID 19087579
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
CID 67782455

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid?
The IUPAC name of 2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid (CID 20780595) is 2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid.
What is the SMILES notation for 2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid?
The canonical SMILES for 2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid is CCC(C(=O)O)(c1ccccc1)C(C(=O)O)C(C(=O)O)C(C)C(=O)OCc1ccccc1.
What is the InChIKey of 2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid?
The InChIKey is VWWJCLJGVPDNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8/c1-3-24(23(30)31,17-12-8-5-9-13-17)19(21(27)28)18(20(25)26)15(2)22(29)32-14-16-10-6-4-7-11-16/h4-13,15,18-19H,3,14H2,1-2H3,(H,25,26)(H,27,28)(H,30,31).
What are the key properties of 2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid?
2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid has a molecular weight of 442.46 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-5-phenyl-1-phenylmethoxyheptane-2,3,4-tricarboxylic acid is sourced from PubChem (CID 20780595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).