2,4-dimethylcyclobutane-1,3-dicarboxylic acid

C8H12O4 — CID 123455238

IUPAC2,4-dimethylcyclobutane-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)C(C)C1C(=O)O
InChIInChI=1S/C8H12O4/c1-3-5(7(9)10)4(2)6(3)8(11)12/h3-6H,1-2H3,(H,9,10)(H,11,12)
InChIKeyAJOZDSDRTYIFMU-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds2

About 2,4-dimethylcyclobutane-1,3-dicarboxylic acid

2,4-dimethylcyclobutane-1,3-dicarboxylic acid (PubChem CID 123455238) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2,4-dimethylcyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-dimethylcyclobutane-1,3-dicarboxylic acid
PubChem CID123455238
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2,4-dimethylcyclobutane-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)C(C)C1C(=O)O
InChIInChI=1S/C8H12O4/c1-3-5(7(9)10)4(2)6(3)8(11)12/h3-6H,1-2H3,(H,9,10)(H,11,12)
InChIKeyAJOZDSDRTYIFMU-UHFFFAOYSA-N
XLogP0.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methylcyclopentane-1,2,3,4-tetracarboxylic acid
CID 20514196
2,3-bis(2,2-dimethylpropanoyl)-4-methylcyclobutane-1-carboxylic acid
CID 155358279
(6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid
CID 89078018
3,6-dimethylcyclohexane-1,2-dicarboxylic acid
CID 18356822
2,4-dimethyloxetane-3-carboxylic acid
CID 168766151
(2S)-2,5-dimethylcyclopentane-1-carboxylic acid
CID 55301029
2-(aminomethyl)-3-methylcyclopropane-1-carboxylic acid
CID 105427429
3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 118573541
(1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid
CID 130754496
(1R,2R,3S,4R)-3-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 130765151
(1R,2S,3S,4S)-2,3,4-trimethylcyclopentane-1-carboxylic acid
CID 44722597
(1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid
CID 131165134

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylcyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2,4-dimethylcyclobutane-1,3-dicarboxylic acid (CID 123455238) is 2,4-dimethylcyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-dimethylcyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-dimethylcyclobutane-1,3-dicarboxylic acid is CC1C(C(=O)O)C(C)C1C(=O)O.
What is the InChIKey of 2,4-dimethylcyclobutane-1,3-dicarboxylic acid?
The InChIKey is AJOZDSDRTYIFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-5(7(9)10)4(2)6(3)8(11)12/h3-6H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2,4-dimethylcyclobutane-1,3-dicarboxylic acid?
2,4-dimethylcyclobutane-1,3-dicarboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylcyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 123455238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).