3-benzylidenehepta-1,4,6-trienylbenzene;hydrate

C20H20O — CID 87994384

IUPAC3-benzylidenehepta-1,4,6-trienylbenzene;hydrate
SMILESC=CC=CC(C=Cc1ccccc1)=Cc1ccccc1.O
InChIInChI=1S/C20H18.H2O/c1-2-3-10-20(17-19-13-8-5-9-14-19)16-15-18-11-6-4-7-12-18;/h2-17H,1H2;1H2
InChIKeyNGQRAXPXIBVKBI-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.70
Rot. Bonds5

About 3-benzylidenehepta-1,4,6-trienylbenzene;hydrate

3-benzylidenehepta-1,4,6-trienylbenzene;hydrate (PubChem CID 87994384) has the molecular formula C20H20O and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-benzylidenehepta-1,4,6-trienylbenzene;hydrate.

Molecular Properties

Compound Name3-benzylidenehepta-1,4,6-trienylbenzene;hydrate
PubChem CID87994384
Molecular FormulaC20H20O
Molecular Weight276.38 g/mol
Exact Mass276.15
IUPAC Name3-benzylidenehepta-1,4,6-trienylbenzene;hydrate
SMILESC=CC=CC(C=Cc1ccccc1)=Cc1ccccc1.O
InChIInChI=1S/C20H18.H2O/c1-2-3-10-20(17-19-13-8-5-9-14-19)16-15-18-11-6-4-7-12-18;/h2-17H,1H2;1H2
InChIKeyNGQRAXPXIBVKBI-UHFFFAOYSA-N
XLogP4.70
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-benzylideneocta-2,5,7-trienoic acid
CID 54332151
2-ethenylhexa-1,3,5-trienylbenzene;pyridine
CID 87504739
[(1E,3Z)-2-methylhexa-1,3,5-trienyl]benzene
CID 143291688
furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 87552533
2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 54095007
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
buta-1,3-dienylbenzene;tetrahydrochloride
CID 173415129
[(1E,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]benzene
CID 143083537
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid
CID 87076183
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87133982

Frequently Asked Questions

What is the IUPAC name of 3-benzylidenehepta-1,4,6-trienylbenzene;hydrate?
The IUPAC name of 3-benzylidenehepta-1,4,6-trienylbenzene;hydrate (CID 87994384) is 3-benzylidenehepta-1,4,6-trienylbenzene;hydrate.
What is the SMILES notation for 3-benzylidenehepta-1,4,6-trienylbenzene;hydrate?
The canonical SMILES for 3-benzylidenehepta-1,4,6-trienylbenzene;hydrate is C=CC=CC(C=Cc1ccccc1)=Cc1ccccc1.O.
What is the InChIKey of 3-benzylidenehepta-1,4,6-trienylbenzene;hydrate?
The InChIKey is NGQRAXPXIBVKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18.H2O/c1-2-3-10-20(17-19-13-8-5-9-14-19)16-15-18-11-6-4-7-12-18;/h2-17H,1H2;1H2.
What are the key properties of 3-benzylidenehepta-1,4,6-trienylbenzene;hydrate?
3-benzylidenehepta-1,4,6-trienylbenzene;hydrate has a molecular weight of 276.38 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidenehepta-1,4,6-trienylbenzene;hydrate is sourced from PubChem (CID 87994384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).