4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid

C13H16O2 — CID 123503641

IUPAC4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid
SMILESC=CC1C=CC=C(CCCC(=O)O)C=C1
InChIInChI=1S/C13H16O2/c1-2-11-5-3-6-12(10-9-11)7-4-8-13(14)15/h2-3,5-6,9-11H,1,4,7-8H2,(H,14,15)
InChIKeyLGJPYSMODBDAFQ-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.10
Rot. Bonds5

About 4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid

4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid (PubChem CID 123503641) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid
PubChem CID123503641
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid
SMILESC=CC1C=CC=C(CCCC(=O)O)C=C1
InChIInChI=1S/C13H16O2/c1-2-11-5-3-6-12(10-9-11)7-4-8-13(14)15/h2-3,5-6,9-11H,1,4,7-8H2,(H,14,15)
InChIKeyLGJPYSMODBDAFQ-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid?
The IUPAC name of 4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid (CID 123503641) is 4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid.
What is the SMILES notation for 4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid?
The canonical SMILES for 4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid is C=CC1C=CC=C(CCCC(=O)O)C=C1.
What is the InChIKey of 4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid?
The InChIKey is LGJPYSMODBDAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-11-5-3-6-12(10-9-11)7-4-8-13(14)15/h2-3,5-6,9-11H,1,4,7-8H2,(H,14,15).
What are the key properties of 4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid?
4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid has a molecular weight of 204.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid is sourced from PubChem (CID 123503641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).