4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid

C12H16O4 — CID 67848026

IUPAC4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESCCCCC1(C(=O)O)C=CC(C(=O)O)=CC1
InChIInChI=1S/C12H16O4/c1-2-3-6-12(11(15)16)7-4-9(5-8-12)10(13)14/h4-5,7H,2-3,6,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyVYQGMKDEBUDIKY-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.22
Rot. Bonds5

About 4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid

4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid (PubChem CID 67848026) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid
PubChem CID67848026
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESCCCCC1(C(=O)O)C=CC(C(=O)O)=CC1
InChIInChI=1S/C12H16O4/c1-2-3-6-12(11(15)16)7-4-9(5-8-12)10(13)14/h4-5,7H,2-3,6,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyVYQGMKDEBUDIKY-UHFFFAOYSA-N
XLogP2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid (CID 67848026) is 4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid is CCCCC1(C(=O)O)C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The InChIKey is VYQGMKDEBUDIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-6-12(11(15)16)7-4-9(5-8-12)10(13)14/h4-5,7H,2-3,6,8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylcyclohexa-1,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 67848026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).