bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid

C13H14O4 — CID 174778770

IUPACbicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
SMILESC1C2CC12.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C4H6/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-3-2-4(1)3/h2-4H,1H3,(H,10,11)(H,12,13);3-4H,1-2H2
InChIKeyGVJBLXKHPYWHQQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.42
Rot. Bonds2

About bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid

bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174778770) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namebicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174778770
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namebicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
SMILESC1C2CC12.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C4H6/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-3-2-4(1)3/h2-4H,1H3,(H,10,11)(H,12,13);3-4H,1-2H2
InChIKeyGVJBLXKHPYWHQQ-UHFFFAOYSA-N
XLogP2.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze bicyclo[1.1.0]butane;2-methylbenzene-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

carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid
CID 174867146
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol
CID 161273560
methoxycyclopentane;2-methylbenzene-1,3-dicarboxylic acid
CID 174894159
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193

Frequently Asked Questions

What is the IUPAC name of bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid (CID 174778770) is bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid is C1C2CC12.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is GVJBLXKHPYWHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C4H6/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-3-2-4(1)3/h2-4H,1H3,(H,10,11)(H,12,13);3-4H,1-2H2.
What are the key properties of bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid?
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174778770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).