3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid

C13H12O2 — CID 118859642

IUPAC3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
SMILESC=C/C=C(\C=C)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H12O2/c1-3-6-10(4-2)11-7-5-8-12(9-11)13(14)15/h3-9H,1-2H2,(H,14,15)/b10-6+
InChIKeyIIWSTROQIPGVFG-UXBLZVDNSA-N
MW200.24 g/mol
LogP3.14
Rot. Bonds4

About 3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid

3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid (PubChem CID 118859642) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
PubChem CID118859642
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
SMILESC=C/C=C(\C=C)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H12O2/c1-3-6-10(4-2)11-7-5-8-12(9-11)13(14)15/h3-9H,1-2H2,(H,14,15)/b10-6+
InChIKeyIIWSTROQIPGVFG-UXBLZVDNSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E)-hexa-1,3,5-trien-3-yl]-3-prop-1-en-2-ylbenzene
CID 156839306
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;styrene
CID 159798879
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)
CID 173419635
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid?
The IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid (CID 118859642) is 3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid?
The canonical SMILES for 3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid is C=C/C=C(\C=C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid?
The InChIKey is IIWSTROQIPGVFG-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H12O2/c1-3-6-10(4-2)11-7-5-8-12(9-11)13(14)15/h3-9H,1-2H2,(H,14,15)/b10-6+.
What are the key properties of 3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid?
3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid has a molecular weight of 200.24 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid is sourced from PubChem (CID 118859642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).