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

C8H12O4 — CID 155059571

IUPAC1,2-dimethylcyclobutane-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)CC1(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-4-5(6(9)10)3-8(4,2)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyIIBUUIDRYKPGFA-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.82
Rot. Bonds2

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

1,2-dimethylcyclobutane-1,3-dicarboxylic acid (PubChem CID 155059571) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1,2-dimethylcyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1,2-dimethylcyclobutane-1,3-dicarboxylic acid
PubChem CID155059571
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1,2-dimethylcyclobutane-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)CC1(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-4-5(6(9)10)3-8(4,2)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyIIBUUIDRYKPGFA-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,2-dimethylcyclobutane-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
trans-(1R,2R)-2-fluoro-1-methylcyclopropane-1-carboxylic acid
CID 92980128
1,2,3-trimethylcyclobutane-1,2-dicarboxylic acid
CID 20525202
1,2,3,4-tetramethylcyclobutane-1,2-dicarboxylic acid
CID 130020433
1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid
CID 150353209
4-aminocyclopentane-1,2,4-tricarboxylic acid
CID 4302961
trans-(1R,2S)-1,2,3-trimethyl-4-methylidenecyclopentane-1-carboxylic acid
CID 59110765
(1R)-1,2,3-trimethyl-4-methylidenecyclopentane-1-carboxylic acid
CID 54380301
3-amino-2,3-dimethylcyclopentane-1-carboxylic acid
CID 45122086
cis-(1R,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 55301010
trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 70465845

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylcyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 1,2-dimethylcyclobutane-1,3-dicarboxylic acid (CID 155059571) is 1,2-dimethylcyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 1,2-dimethylcyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 1,2-dimethylcyclobutane-1,3-dicarboxylic acid is CC1C(C(=O)O)CC1(C)C(=O)O.
What is the InChIKey of 1,2-dimethylcyclobutane-1,3-dicarboxylic acid?
The InChIKey is IIBUUIDRYKPGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5(6(9)10)3-8(4,2)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 1,2-dimethylcyclobutane-1,3-dicarboxylic acid?
1,2-dimethylcyclobutane-1,3-dicarboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylcyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 155059571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).