4-benzylideneocta-2,5,7-trienoic acid

C15H14O2 — CID 54332151

IUPAC4-benzylideneocta-2,5,7-trienoic acid
SMILESC=CC=CC(C=CC(=O)O)=Cc1ccccc1
InChIInChI=1S/C15H14O2/c1-2-3-7-14(10-11-15(16)17)12-13-8-5-4-6-9-13/h2-12H,1H2,(H,16,17)
InChIKeySZCFKVYXDZMNTO-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.45
Rot. Bonds5

About 4-benzylideneocta-2,5,7-trienoic acid

4-benzylideneocta-2,5,7-trienoic acid (PubChem CID 54332151) has the molecular formula C15H14O2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-benzylideneocta-2,5,7-trienoic acid.

Molecular Properties

Compound Name4-benzylideneocta-2,5,7-trienoic acid
PubChem CID54332151
Molecular FormulaC15H14O2
Molecular Weight226.27 g/mol
Exact Mass226.10
IUPAC Name4-benzylideneocta-2,5,7-trienoic acid
SMILESC=CC=CC(C=CC(=O)O)=Cc1ccccc1
InChIInChI=1S/C15H14O2/c1-2-3-7-14(10-11-15(16)17)12-13-8-5-4-6-9-13/h2-12H,1H2,(H,16,17)
InChIKeySZCFKVYXDZMNTO-UHFFFAOYSA-N
XLogP3.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-benzylidenehepta-1,4,6-trienylbenzene;hydrate
CID 87994384
4-hydroxy-5-phenylpenta-2,4-dienoic acid;styrene
CID 158962014
2-ethenylhexa-1,3,5-trienylbenzene;pyridine
CID 87504739
(Z)-but-2-enedioic acid;styrene
CID 67731875
[(1E,3Z)-2-methylhexa-1,3,5-trienyl]benzene
CID 143291688
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
(2E,4E)-4,5-diphenylpenta-2,4-dienoic acid
CID 56927310
(2E,4Z)-4,5-diphenylpenta-2,4-dienoic acid
CID 56927311
but-2-enedioic acid;ethane-1,2-diol;styrene
CID 157276113
(E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene
CID 88655191
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
buta-1,3-diene;3-phenylprop-2-enoic acid;styrene
CID 158154064

Frequently Asked Questions

What is the IUPAC name of 4-benzylideneocta-2,5,7-trienoic acid?
The IUPAC name of 4-benzylideneocta-2,5,7-trienoic acid (CID 54332151) is 4-benzylideneocta-2,5,7-trienoic acid.
What is the SMILES notation for 4-benzylideneocta-2,5,7-trienoic acid?
The canonical SMILES for 4-benzylideneocta-2,5,7-trienoic acid is C=CC=CC(C=CC(=O)O)=Cc1ccccc1.
What is the InChIKey of 4-benzylideneocta-2,5,7-trienoic acid?
The InChIKey is SZCFKVYXDZMNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c1-2-3-7-14(10-11-15(16)17)12-13-8-5-4-6-9-13/h2-12H,1H2,(H,16,17).
What are the key properties of 4-benzylideneocta-2,5,7-trienoic acid?
4-benzylideneocta-2,5,7-trienoic acid has a molecular weight of 226.27 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylideneocta-2,5,7-trienoic acid is sourced from PubChem (CID 54332151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).