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

C8H12O4 — CID 13026828

IUPAC1,3-dimethylcyclobutane-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC(C)(C(=O)O)C1
InChIInChI=1S/C8H12O4/c1-7(5(9)10)3-8(2,4-7)6(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyNRFVSOSBMFXDET-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.96
Rot. Bonds2

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

1,3-dimethylcyclobutane-1,3-dicarboxylic acid (PubChem CID 13026828) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1,3-dimethylcyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1,3-dimethylcyclobutane-1,3-dicarboxylic acid
PubChem CID13026828
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1,3-dimethylcyclobutane-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC(C)(C(=O)O)C1
InChIInChI=1S/C8H12O4/c1-7(5(9)10)3-8(2,4-7)6(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyNRFVSOSBMFXDET-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 1,3-dimethylcyclobutane-1,3-dicarboxylic acid (CID 13026828) is 1,3-dimethylcyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 1,3-dimethylcyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 1,3-dimethylcyclobutane-1,3-dicarboxylic acid is CC1(C(=O)O)CC(C)(C(=O)O)C1.
What is the InChIKey of 1,3-dimethylcyclobutane-1,3-dicarboxylic acid?
The InChIKey is NRFVSOSBMFXDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-7(5(9)10)3-8(2,4-7)6(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 1,3-dimethylcyclobutane-1,3-dicarboxylic acid?
1,3-dimethylcyclobutane-1,3-dicarboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 13026828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).