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

C11H16O2 — CID 134980497

IUPAC4-butylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCCC1C=CC(C(=O)O)=CC1
InChIInChI=1S/C11H16O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5,7-9H,2-4,6H2,1H3,(H,12,13)
InChIKeyHVKDYCXWULQWGK-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.76
Rot. Bonds4

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

4-butylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 134980497) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-butylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-butylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID134980497
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-butylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCCC1C=CC(C(=O)O)=CC1
InChIInChI=1S/C11H16O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5,7-9H,2-4,6H2,1H3,(H,12,13)
InChIKeyHVKDYCXWULQWGK-UHFFFAOYSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-butylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-butylcyclohexa-1,5-diene-1-carboxylic acid (CID 134980497) is 4-butylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-butylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-butylcyclohexa-1,5-diene-1-carboxylic acid is CCCCC1C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-butylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is HVKDYCXWULQWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5,7-9H,2-4,6H2,1H3,(H,12,13).
What are the key properties of 4-butylcyclohexa-1,5-diene-1-carboxylic acid?
4-butylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 180.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 134980497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).