[(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate

C15H14O2 — CID 143295221

IUPAC[(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate
SMILESC=C/C=C(\C=C)C(=C)OC(=O)c1ccccc1
InChIInChI=1S/C15H14O2/c1-4-9-13(5-2)12(3)17-15(16)14-10-7-6-8-11-14/h4-11H,1-3H2/b13-9+
InChIKeySIQHNOPNMGRRTM-UKTHLTGXSA-N
MW226.27 g/mol
LogP3.66
Rot. Bonds5

About [(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate

[(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate (PubChem CID 143295221) has the molecular formula C15H14O2 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate.

Molecular Properties

Compound Name[(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate
PubChem CID143295221
Molecular FormulaC15H14O2
Molecular Weight226.27 g/mol
Exact Mass226.10
IUPAC Name[(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate
SMILESC=C/C=C(\C=C)C(=C)OC(=O)c1ccccc1
InChIInChI=1S/C15H14O2/c1-4-9-13(5-2)12(3)17-15(16)14-10-7-6-8-11-14/h4-11H,1-3H2/b13-9+
InChIKeySIQHNOPNMGRRTM-UKTHLTGXSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.66
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)-hexa-1,3,5-trien-3-yl] benzoate
CID 144601152
3-oxobut-1-en-2-yl benzoate
CID 12671077
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
(2Z)-2-benzoylpenta-2,4-dienethial
CID 146179532
ethenyl benzoate
CID 158178912
chloro benzoate;prop-2-enoic acid
CID 174644875
benzyl (2E)-2-ethenylpenta-2,4-dienoate
CID 145309058
(2E,4Z)-4-(1-fluoroethenyl)-1-phenylhepta-2,4,6-trien-1-one
CID 145193587
[(1Z)-1-phenylbuta-1,3-dienyl] acetate
CID 141420834
CID 69279397
CID 69279397
oxaldehydoyl benzoate
CID 54378501
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate?
The IUPAC name of [(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate (CID 143295221) is [(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate.
What is the SMILES notation for [(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate?
The canonical SMILES for [(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate is C=C/C=C(\C=C)C(=C)OC(=O)c1ccccc1.
What is the InChIKey of [(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate?
The InChIKey is SIQHNOPNMGRRTM-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H14O2/c1-4-9-13(5-2)12(3)17-15(16)14-10-7-6-8-11-14/h4-11H,1-3H2/b13-9+.
What are the key properties of [(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate?
[(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate has a molecular weight of 226.27 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate is sourced from PubChem (CID 143295221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).