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

C13H12O2 — CID 144601152

IUPAC[(3E)-hexa-1,3,5-trien-3-yl] benzoate
SMILESC=C/C=C(\C=C)OC(=O)c1ccccc1
InChIInChI=1S/C13H12O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h3-10H,1-2H2/b12-8+
InChIKeyVTBRGENOKIRCGY-XYOKQWHBSA-N
MW200.24 g/mol
LogP3.10
Rot. Bonds4

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

[(3E)-hexa-1,3,5-trien-3-yl] benzoate (PubChem CID 144601152) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is [(3E)-hexa-1,3,5-trien-3-yl] benzoate.

Molecular Properties

Compound Name[(3E)-hexa-1,3,5-trien-3-yl] benzoate
PubChem CID144601152
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name[(3E)-hexa-1,3,5-trien-3-yl] benzoate
SMILESC=C/C=C(\C=C)OC(=O)c1ccccc1
InChIInChI=1S/C13H12O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h3-10H,1-2H2/b12-8+
InChIKeyVTBRGENOKIRCGY-XYOKQWHBSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate
CID 143295221
[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
CID 155031076
ethenyl benzoate
CID 158178912
benzoyl benzoate;benzoyl chloride
CID 157050310
chloro benzoate;prop-2-enoic acid
CID 174644875
[(1Z)-1-phenylbuta-1,3-dienyl] acetate
CID 141420834
CID 69279397
CID 69279397
oxaldehydoyl benzoate
CID 54378501
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305
benzaldehyde;benzoyl benzoate
CID 160747482

Frequently Asked Questions

What is the IUPAC name of [(3E)-hexa-1,3,5-trien-3-yl] benzoate?
The IUPAC name of [(3E)-hexa-1,3,5-trien-3-yl] benzoate (CID 144601152) is [(3E)-hexa-1,3,5-trien-3-yl] benzoate.
What is the SMILES notation for [(3E)-hexa-1,3,5-trien-3-yl] benzoate?
The canonical SMILES for [(3E)-hexa-1,3,5-trien-3-yl] benzoate is C=C/C=C(\C=C)OC(=O)c1ccccc1.
What is the InChIKey of [(3E)-hexa-1,3,5-trien-3-yl] benzoate?
The InChIKey is VTBRGENOKIRCGY-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H12O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h3-10H,1-2H2/b12-8+.
What are the key properties of [(3E)-hexa-1,3,5-trien-3-yl] benzoate?
[(3E)-hexa-1,3,5-trien-3-yl] benzoate has a molecular weight of 200.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-hexa-1,3,5-trien-3-yl] benzoate is sourced from PubChem (CID 144601152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).