benzyl (3E)-hexa-3,5-dienoate

C13H14O2 — CID 101344578

IUPACbenzyl (3E)-hexa-3,5-dienoate
SMILESC=C/C=C/CC(=O)OCc1ccccc1
InChIInChI=1S/C13H14O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h2-9H,1,10-11H2/b5-3+
InChIKeyRXCRAZBZLRBGNZ-HWKANZROSA-N
MW202.25 g/mol
LogP2.86
Rot. Bonds5

About benzyl (3E)-hexa-3,5-dienoate

benzyl (3E)-hexa-3,5-dienoate (PubChem CID 101344578) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is benzyl (3E)-hexa-3,5-dienoate.

Molecular Properties

Compound Namebenzyl (3E)-hexa-3,5-dienoate
PubChem CID101344578
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Namebenzyl (3E)-hexa-3,5-dienoate
SMILESC=C/C=C/CC(=O)OCc1ccccc1
InChIInChI=1S/C13H14O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h2-9H,1,10-11H2/b5-3+
InChIKeyRXCRAZBZLRBGNZ-HWKANZROSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl but-3-enoate
CID 11019385
(4-oxo-4-phenylmethoxybut-1-enyl)-triphenylphosphanium bromide
CID 86753851
benzyl (Z)-4-(2-iodophenyl)but-3-enoate
CID 138748697
benzyl but-3-enoate;1-phenylprop-2-en-1-ol
CID 68773342
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzyl 2-aminoacetate
CID 122130027
benzyl (Z)-4-fluoropent-3-enoate
CID 102299153
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
benzyl (Z)-hept-5-enoate
CID 163975250

Frequently Asked Questions

What is the IUPAC name of benzyl (3E)-hexa-3,5-dienoate?
The IUPAC name of benzyl (3E)-hexa-3,5-dienoate (CID 101344578) is benzyl (3E)-hexa-3,5-dienoate.
What is the SMILES notation for benzyl (3E)-hexa-3,5-dienoate?
The canonical SMILES for benzyl (3E)-hexa-3,5-dienoate is C=C/C=C/CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3E)-hexa-3,5-dienoate?
The InChIKey is RXCRAZBZLRBGNZ-HWKANZROSA-N. The full InChI is InChI=1S/C13H14O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h2-9H,1,10-11H2/b5-3+.
What are the key properties of benzyl (3E)-hexa-3,5-dienoate?
benzyl (3E)-hexa-3,5-dienoate has a molecular weight of 202.25 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3E)-hexa-3,5-dienoate is sourced from PubChem (CID 101344578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).