7-phenylhept-6-en-4-ynal

C13H12O — CID 54074869

IUPAC7-phenylhept-6-en-4-ynal
SMILESO=CCCC#CC=Cc1ccccc1
InChIInChI=1S/C13H12O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4-7,9-12H,3,8H2
InChIKeyMIZDXWPWXGTLDP-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.68
Rot. Bonds3

About 7-phenylhept-6-en-4-ynal

7-phenylhept-6-en-4-ynal (PubChem CID 54074869) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 7-phenylhept-6-en-4-ynal.

Molecular Properties

Compound Name7-phenylhept-6-en-4-ynal
PubChem CID54074869
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name7-phenylhept-6-en-4-ynal
SMILESO=CCCC#CC=Cc1ccccc1
InChIInChI=1S/C13H12O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4-7,9-12H,3,8H2
InChIKeyMIZDXWPWXGTLDP-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-phenylhept-6-en-4-ynal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1Z,5Z)-6-phenylhexa-1,5-dien-3-ynyl]benzene
CID 102243742
[(E)-dodec-1-en-3-ynyl]benzene
CID 101385247
(2E,8E)-N-(2-methylpropyl)-9-phenylnona-2,8-dien-6-ynamide
CID 88613799
(E)-5-phenylpent-4-enal
CID 11105652
1,4-bis(4-phenylbut-3-en-1-ynyl)benzene
CID 71446163
pentanedial;3-phenylprop-2-enal
CID 174110085
[(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene
CID 102228268
methanol;(4Z,6E)-4-methylsulfanyl-7-phenylhepta-4,6-dienal
CID 143234363
[(E)-3-phenylprop-2-enylidyne]borane
CID 142315973
alumane;(E)-3-phenylprop-2-enal
CID 173462374
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071

Frequently Asked Questions

What is the IUPAC name of 7-phenylhept-6-en-4-ynal?
The IUPAC name of 7-phenylhept-6-en-4-ynal (CID 54074869) is 7-phenylhept-6-en-4-ynal.
What is the SMILES notation for 7-phenylhept-6-en-4-ynal?
The canonical SMILES for 7-phenylhept-6-en-4-ynal is O=CCCC#CC=Cc1ccccc1.
What is the InChIKey of 7-phenylhept-6-en-4-ynal?
The InChIKey is MIZDXWPWXGTLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4-7,9-12H,3,8H2.
What are the key properties of 7-phenylhept-6-en-4-ynal?
7-phenylhept-6-en-4-ynal has a molecular weight of 184.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylhept-6-en-4-ynal is sourced from PubChem (CID 54074869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).