7-(4-chlorophenyl)hept-4-enal

C13H15ClO — CID 91303083

IUPAC7-(4-chlorophenyl)hept-4-enal
SMILESO=CCCC=CCCc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO/c14-13-9-7-12(8-10-13)6-4-2-1-3-5-11-15/h1-2,7-11H,3-6H2
InChIKeyAOPJJVGJWZQEQP-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.81
Rot. Bonds6

About 7-(4-chlorophenyl)hept-4-enal

7-(4-chlorophenyl)hept-4-enal (PubChem CID 91303083) has the molecular formula C13H15ClO and a molecular weight of 222.72 g/mol. Its IUPAC name is 7-(4-chlorophenyl)hept-4-enal.

Molecular Properties

Compound Name7-(4-chlorophenyl)hept-4-enal
PubChem CID91303083
Molecular FormulaC13H15ClO
Molecular Weight222.72 g/mol
Exact Mass222.08
IUPAC Name7-(4-chlorophenyl)hept-4-enal
SMILESO=CCCC=CCCc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO/c14-13-9-7-12(8-10-13)6-4-2-1-3-5-11-15/h1-2,7-11H,3-6H2
InChIKeyAOPJJVGJWZQEQP-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.81
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380
3-(4-chlorophenyl)propanal;ethane
CID 142069464
7-(3,4-dichlorophenyl)hept-4-enal
CID 90816214
1-[(E)-4-bromobut-3-enyl]-4-chlorobenzene
CID 18958990
1-chloro-4-[(E)-hex-3-enyl]benzene
CID 57078477
6-(4-chlorophenyl)hex-2-enyl formate
CID 90984079
(Z)-6-(4-chlorophenyl)-6-oxohex-4-enal
CID 11644250
N-[(4-chlorophenyl)methylideneamino]-1-(4-hex-3-enylphenyl)methanimine
CID 54560984
4-(3-oxopropyl)benzaldehyde
CID 12927813
3-[4-(hydroxyamino)phenyl]propanal
CID 156884909
3-(4-tert-butylphenyl)propanal
CID 87303470
5-(4-chlorophenyl)pent-3-enyl formate
CID 91804697

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)hept-4-enal?
The IUPAC name of 7-(4-chlorophenyl)hept-4-enal (CID 91303083) is 7-(4-chlorophenyl)hept-4-enal.
What is the SMILES notation for 7-(4-chlorophenyl)hept-4-enal?
The canonical SMILES for 7-(4-chlorophenyl)hept-4-enal is O=CCCC=CCCc1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)hept-4-enal?
The InChIKey is AOPJJVGJWZQEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c14-13-9-7-12(8-10-13)6-4-2-1-3-5-11-15/h1-2,7-11H,3-6H2.
What are the key properties of 7-(4-chlorophenyl)hept-4-enal?
7-(4-chlorophenyl)hept-4-enal has a molecular weight of 222.72 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)hept-4-enal is sourced from PubChem (CID 91303083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).