6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid

C13H16O4 — CID 151554032

IUPAC6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid
SMILESCCCC=C1C=CC(C)(C(=O)O)C=C1C(=O)O
InChIInChI=1S/C13H16O4/c1-3-4-5-9-6-7-13(2,12(16)17)8-10(9)11(14)15/h5-8H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQBCAJMYPIYGRBI-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.38
Rot. Bonds4

About 6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid

6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid (PubChem CID 151554032) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid
PubChem CID151554032
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid
SMILESCCCC=C1C=CC(C)(C(=O)O)C=C1C(=O)O
InChIInChI=1S/C13H16O4/c1-3-4-5-9-6-7-13(2,12(16)17)8-10(9)11(14)15/h5-8H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQBCAJMYPIYGRBI-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid?
The IUPAC name of 6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid (CID 151554032) is 6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid?
The canonical SMILES for 6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid is CCCC=C1C=CC(C)(C(=O)O)C=C1C(=O)O.
What is the InChIKey of 6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid?
The InChIKey is QBCAJMYPIYGRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-4-5-9-6-7-13(2,12(16)17)8-10(9)11(14)15/h5-8H,3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid?
6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylidene-3-methylcyclohexa-1,4-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151554032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).