3-methyl-2,3-diphenylpentanedioic acid

C18H18O4 — CID 175851061

IUPAC3-methyl-2,3-diphenylpentanedioic acid
SMILESCC(CC(=O)O)(c1ccccc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C18H18O4/c1-18(12-15(19)20,14-10-6-3-7-11-14)16(17(21)22)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyTWMRYORMCNNQLS-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.29
Rot. Bonds6

About 3-methyl-2,3-diphenylpentanedioic acid

3-methyl-2,3-diphenylpentanedioic acid (PubChem CID 175851061) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-methyl-2,3-diphenylpentanedioic acid.

Molecular Properties

Compound Name3-methyl-2,3-diphenylpentanedioic acid
PubChem CID175851061
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name3-methyl-2,3-diphenylpentanedioic acid
SMILESCC(CC(=O)O)(c1ccccc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C18H18O4/c1-18(12-15(19)20,14-10-6-3-7-11-14)16(17(21)22)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyTWMRYORMCNNQLS-UHFFFAOYSA-N
XLogP3.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-5-oxo-2-phenylhexanoic acid
CID 54456459
(2R)-3-hydroxy-3-methyl-2-phenylbutanoic acid
CID 10559714
3,3-dichloro-2-phenylbutanoic acid
CID 22472453
3-amino-3-methyl-2-phenylbutanoic acid;hydrochloride
CID 70199608
4-amino-3-methyl-3-(4-propan-2-ylphenyl)pentanoic acid
CID 66096034
3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride
CID 70203026
2-phenylethane-1,1,1,2-tetracarboxylic acid
CID 69124313
3-methyl-3-(3-propan-2-ylphenyl)butanoic acid
CID 117314732
2-but-1-enyl-2,3-diphenylbutanedioic acid
CID 54319139
3,3,5-trimethyl-5-phenylhexanoic acid
CID 167163397
2-(1-phenylethyl)butanedioic acid
CID 2837676
4-amino-3-ethyl-3-phenylhexanoic acid
CID 66096689

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3-diphenylpentanedioic acid?
The IUPAC name of 3-methyl-2,3-diphenylpentanedioic acid (CID 175851061) is 3-methyl-2,3-diphenylpentanedioic acid.
What is the SMILES notation for 3-methyl-2,3-diphenylpentanedioic acid?
The canonical SMILES for 3-methyl-2,3-diphenylpentanedioic acid is CC(CC(=O)O)(c1ccccc1)C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-methyl-2,3-diphenylpentanedioic acid?
The InChIKey is TWMRYORMCNNQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-18(12-15(19)20,14-10-6-3-7-11-14)16(17(21)22)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-methyl-2,3-diphenylpentanedioic acid?
3-methyl-2,3-diphenylpentanedioic acid has a molecular weight of 298.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3-diphenylpentanedioic acid is sourced from PubChem (CID 175851061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).