2-(2,3-dimethylphenyl)dodecanedioic acid

C20H30O4 — CID 67454314

IUPAC2-(2,3-dimethylphenyl)dodecanedioic acid
SMILESCc1cccc(C(CCCCCCCCCC(=O)O)C(=O)O)c1C
InChIInChI=1S/C20H30O4/c1-15-11-10-13-17(16(15)2)18(20(23)24)12-8-6-4-3-5-7-9-14-19(21)22/h10-11,13,18H,3-9,12,14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYNYICLCOJGEIBE-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.07
Rot. Bonds12

About 2-(2,3-dimethylphenyl)dodecanedioic acid

2-(2,3-dimethylphenyl)dodecanedioic acid (PubChem CID 67454314) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)dodecanedioic acid.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)dodecanedioic acid
PubChem CID67454314
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-(2,3-dimethylphenyl)dodecanedioic acid
SMILESCc1cccc(C(CCCCCCCCCC(=O)O)C(=O)O)c1C
InChIInChI=1S/C20H30O4/c1-15-11-10-13-17(16(15)2)18(20(23)24)12-8-6-4-3-5-7-9-14-19(21)22/h10-11,13,18H,3-9,12,14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYNYICLCOJGEIBE-UHFFFAOYSA-N
XLogP5.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenyl)hexanedioic acid
CID 135381848
2-(2,3-dimethylphenyl)butanedioic acid
CID 70454411
5-(2,3-dimethylphenyl)hexanoic acid
CID 68852167
2-phenyloctadecanedioic acid
CID 23016344
2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
2-[2-(4-carboxybutyl)phenyl]pentanoic acid
CID 139936646
decanedioic acid;1,2-xylene;1,3-xylene
CID 175017838
2-naphthalen-1-yldodecanoic acid
CID 23333439
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
1-(2,3-dimethylphenyl)octan-1-ol
CID 63900365
2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid
CID 154589415

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)dodecanedioic acid?
The IUPAC name of 2-(2,3-dimethylphenyl)dodecanedioic acid (CID 67454314) is 2-(2,3-dimethylphenyl)dodecanedioic acid.
What is the SMILES notation for 2-(2,3-dimethylphenyl)dodecanedioic acid?
The canonical SMILES for 2-(2,3-dimethylphenyl)dodecanedioic acid is Cc1cccc(C(CCCCCCCCCC(=O)O)C(=O)O)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)dodecanedioic acid?
The InChIKey is YNYICLCOJGEIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-15-11-10-13-17(16(15)2)18(20(23)24)12-8-6-4-3-5-7-9-14-19(21)22/h10-11,13,18H,3-9,12,14H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-(2,3-dimethylphenyl)dodecanedioic acid?
2-(2,3-dimethylphenyl)dodecanedioic acid has a molecular weight of 334.46 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)dodecanedioic acid is sourced from PubChem (CID 67454314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).