3,4,5-tris(prop-2-enyl)benzoic acid

C16H18O2 — CID 69493065

IUPAC3,4,5-tris(prop-2-enyl)benzoic acid
SMILESC=CCc1cc(C(=O)O)cc(CC=C)c1CC=C
InChIInChI=1S/C16H18O2/c1-4-7-12-10-14(16(17)18)11-13(8-5-2)15(12)9-6-3/h4-6,10-11H,1-3,7-9H2,(H,17,18)
InChIKeyORWQNHQSFFECLU-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.57
Rot. Bonds7

About 3,4,5-tris(prop-2-enyl)benzoic acid

3,4,5-tris(prop-2-enyl)benzoic acid (PubChem CID 69493065) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3,4,5-tris(prop-2-enyl)benzoic acid.

Molecular Properties

Compound Name3,4,5-tris(prop-2-enyl)benzoic acid
PubChem CID69493065
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name3,4,5-tris(prop-2-enyl)benzoic acid
SMILESC=CCc1cc(C(=O)O)cc(CC=C)c1CC=C
InChIInChI=1S/C16H18O2/c1-4-7-12-10-14(16(17)18)11-13(8-5-2)15(12)9-6-3/h4-6,10-11H,1-3,7-9H2,(H,17,18)
InChIKeyORWQNHQSFFECLU-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.57
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 3,4,5-tris(prop-2-enyl)benzoic acid?
The IUPAC name of 3,4,5-tris(prop-2-enyl)benzoic acid (CID 69493065) is 3,4,5-tris(prop-2-enyl)benzoic acid.
What is the SMILES notation for 3,4,5-tris(prop-2-enyl)benzoic acid?
The canonical SMILES for 3,4,5-tris(prop-2-enyl)benzoic acid is C=CCc1cc(C(=O)O)cc(CC=C)c1CC=C.
What is the InChIKey of 3,4,5-tris(prop-2-enyl)benzoic acid?
The InChIKey is ORWQNHQSFFECLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-4-7-12-10-14(16(17)18)11-13(8-5-2)15(12)9-6-3/h4-6,10-11H,1-3,7-9H2,(H,17,18).
What are the key properties of 3,4,5-tris(prop-2-enyl)benzoic acid?
3,4,5-tris(prop-2-enyl)benzoic acid has a molecular weight of 242.32 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(prop-2-enyl)benzoic acid is sourced from PubChem (CID 69493065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).