cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid

C13H14O5 — CID 174422284

IUPACcyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.O=C1CCC1
InChIInChI=1S/C9H8O4.C4H6O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;5-4-2-1-3-4/h2-4H,1H3,(H,10,11)(H,12,13);1-3H2
InChIKeyMQLHTQWECCUIIX-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.13
Rot. Bonds2

About cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid

cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174422284) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174422284
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namecyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.O=C1CCC1
InChIInChI=1S/C9H8O4.C4H6O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;5-4-2-1-3-4/h2-4H,1H3,(H,10,11)(H,12,13);1-3H2
InChIKeyMQLHTQWECCUIIX-UHFFFAOYSA-N
XLogP2.13
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid
CID 174867146
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
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
4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
CID 141342382

Frequently Asked Questions

What is the IUPAC name of cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid (CID 174422284) is cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)cccc1C(=O)O.O=C1CCC1.
What is the InChIKey of cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is MQLHTQWECCUIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C4H6O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;5-4-2-1-3-4/h2-4H,1H3,(H,10,11)(H,12,13);1-3H2.
What are the key properties of cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid?
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174422284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).