[(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid

C21H22O2 — CID 22508266

IUPAC[(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid
SMILESC=C/C=C/C=C(c1ccccc1)c1ccccc1.CCC(=O)O
InChIInChI=1S/C18H16.C3H6O2/c1-2-3-6-15-18(16-11-7-4-8-12-16)17-13-9-5-10-14-17;1-2-3(4)5/h2-15H,1H2;2H2,1H3,(H,4,5)/b6-3+;
InChIKeyHPOYQLNLQKPZHO-ZIKNSQGESA-N
MW306.41 g/mol
LogP5.34
Rot. Bonds5

About [(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid

[(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid (PubChem CID 22508266) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid.

Molecular Properties

Compound Name[(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid
PubChem CID22508266
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name[(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid
SMILESC=C/C=C/C=C(c1ccccc1)c1ccccc1.CCC(=O)O
InChIInChI=1S/C18H16.C3H6O2/c1-2-3-6-15-18(16-11-7-4-8-12-16)17-13-9-5-10-14-17;1-2-3(4)5/h2-15H,1H2;2H2,1H3,(H,4,5)/b6-3+;
InChIKeyHPOYQLNLQKPZHO-ZIKNSQGESA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid?
The IUPAC name of [(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid (CID 22508266) is [(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid.
What is the SMILES notation for [(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid?
The canonical SMILES for [(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid is C=C/C=C/C=C(c1ccccc1)c1ccccc1.CCC(=O)O.
What is the InChIKey of [(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid?
The InChIKey is HPOYQLNLQKPZHO-ZIKNSQGESA-N. The full InChI is InChI=1S/C18H16.C3H6O2/c1-2-3-6-15-18(16-11-7-4-8-12-16)17-13-9-5-10-14-17;1-2-3(4)5/h2-15H,1H2;2H2,1H3,(H,4,5)/b6-3+;.
What are the key properties of [(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid?
[(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid has a molecular weight of 306.41 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-1-phenylhexa-1,3,5-trienyl]benzene;propanoic acid is sourced from PubChem (CID 22508266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).