2-[(3-methylphenyl)methyl]pentanedioic acid

C13H16O4 — CID 112511845

IUPAC2-[(3-methylphenyl)methyl]pentanedioic acid
SMILESCc1cccc(CC(CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H16O4/c1-9-3-2-4-10(7-9)8-11(13(16)17)5-6-12(14)15/h2-4,7,11H,5-6,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyYNCBPJFSHHQJIQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.10
Rot. Bonds6

About 2-[(3-methylphenyl)methyl]pentanedioic acid

2-[(3-methylphenyl)methyl]pentanedioic acid (PubChem CID 112511845) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]pentanedioic acid
PubChem CID112511845
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[(3-methylphenyl)methyl]pentanedioic acid
SMILESCc1cccc(CC(CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H16O4/c1-9-3-2-4-10(7-9)8-11(13(16)17)5-6-12(14)15/h2-4,7,11H,5-6,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyYNCBPJFSHHQJIQ-UHFFFAOYSA-N
XLogP2.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590729
5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid
CID 65180769
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[(3-methylphenyl)methyl]-3-(5-methyl-3-pyridinyl)propanoic acid
CID 102877599
4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
CID 103181432
2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418956
(4R)-2-[(3-methylphenyl)methyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70070826
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium
CID 5179038
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid
CID 79698980
2-(aminomethyl)-3-(3-methylphenyl)propanamide
CID 43148279

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]pentanedioic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]pentanedioic acid (CID 112511845) is 2-[(3-methylphenyl)methyl]pentanedioic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]pentanedioic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]pentanedioic acid is Cc1cccc(CC(CCC(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]pentanedioic acid?
The InChIKey is YNCBPJFSHHQJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-3-2-4-10(7-9)8-11(13(16)17)5-6-12(14)15/h2-4,7,11H,5-6,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-methylphenyl)methyl]pentanedioic acid?
2-[(3-methylphenyl)methyl]pentanedioic acid has a molecular weight of 236.27 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]pentanedioic acid is sourced from PubChem (CID 112511845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).