5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid

C13H16O2 — CID 166736411

IUPAC5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CC1=C(C(=C)CC)CC(C(=O)O)C=C1
InChIInChI=1S/C13H16O2/c1-4-9(3)12-8-11(13(14)15)7-6-10(12)5-2/h5-7,11H,2-4,8H2,1H3,(H,14,15)
InChIKeyUDCDSHBHOWJQFM-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.10
Rot. Bonds4

About 5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid

5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 166736411) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID166736411
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CC1=C(C(=C)CC)CC(C(=O)O)C=C1
InChIInChI=1S/C13H16O2/c1-4-9(3)12-8-11(13(14)15)7-6-10(12)5-2/h5-7,11H,2-4,8H2,1H3,(H,14,15)
InChIKeyUDCDSHBHOWJQFM-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid (CID 166736411) is 5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid is C=CC1=C(C(=C)CC)CC(C(=O)O)C=C1.
What is the InChIKey of 5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is UDCDSHBHOWJQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-9(3)12-8-11(13(14)15)7-6-10(12)5-2/h5-7,11H,2-4,8H2,1H3,(H,14,15).
What are the key properties of 5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid?
5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 204.27 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-en-2-yl-4-ethenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 166736411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).