5-phenylhexa-2,4-dienal

C12H12O — CID 71444454

IUPAC5-phenylhexa-2,4-dienal
SMILESCC(=CC=CC=O)c1ccccc1
InChIInChI=1S/C12H12O/c1-11(7-5-6-10-13)12-8-3-2-4-9-12/h2-10H,1H3
InChIKeyPGCCYRKGHJACDN-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.85
Rot. Bonds3

About 5-phenylhexa-2,4-dienal

5-phenylhexa-2,4-dienal (PubChem CID 71444454) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 5-phenylhexa-2,4-dienal.

Molecular Properties

Compound Name5-phenylhexa-2,4-dienal
PubChem CID71444454
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name5-phenylhexa-2,4-dienal
SMILESCC(=CC=CC=O)c1ccccc1
InChIInChI=1S/C12H12O/c1-11(7-5-6-10-13)12-8-3-2-4-9-12/h2-10H,1H3
InChIKeyPGCCYRKGHJACDN-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-phenylphenyl)but-2-enal
CID 20528564
1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene
CID 143180234
1-methyl-4-(4-phenylpenta-1,3-dienyl)benzene
CID 54269613
(2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal
CID 14775675
(2E)-5-methyl-7-phenylhepta-2,4-dienal
CID 158943727
4-phenylpent-3-en-2-one
CID 594380
(E)-2-methyl-3-phenylbut-2-enal
CID 13359373
2,8-diphenylnona-2,7-dien-5-one
CID 139864359
5-ethylhepta-2,4-dien-2-ylbenzene
CID 91182032
N,N-diphenyl-4-[(1E,3E)-4-phenylpenta-1,3-dienyl]aniline
CID 23547422
4-(5-phenylpenta-2,4-dien-2-yl)phenol
CID 87425286
[(E)-1-chloroprop-1-en-2-yl]benzene
CID 12504275

Frequently Asked Questions

What is the IUPAC name of 5-phenylhexa-2,4-dienal?
The IUPAC name of 5-phenylhexa-2,4-dienal (CID 71444454) is 5-phenylhexa-2,4-dienal.
What is the SMILES notation for 5-phenylhexa-2,4-dienal?
The canonical SMILES for 5-phenylhexa-2,4-dienal is CC(=CC=CC=O)c1ccccc1.
What is the InChIKey of 5-phenylhexa-2,4-dienal?
The InChIKey is PGCCYRKGHJACDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-11(7-5-6-10-13)12-8-3-2-4-9-12/h2-10H,1H3.
What are the key properties of 5-phenylhexa-2,4-dienal?
5-phenylhexa-2,4-dienal has a molecular weight of 172.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylhexa-2,4-dienal is sourced from PubChem (CID 71444454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).