5-(4-methylphenyl)pent-4-enal

C12H14O — CID 85344490

IUPAC5-(4-methylphenyl)pent-4-enal
SMILESCc1ccc(C=CCCC=O)cc1
InChIInChI=1S/C12H14O/c1-11-6-8-12(9-7-11)5-3-2-4-10-13/h3,5-10H,2,4H2,1H3
InChIKeyWGMHONMCZRYADG-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.99
Rot. Bonds4

About 5-(4-methylphenyl)pent-4-enal

5-(4-methylphenyl)pent-4-enal (PubChem CID 85344490) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 5-(4-methylphenyl)pent-4-enal.

Molecular Properties

Compound Name5-(4-methylphenyl)pent-4-enal
PubChem CID85344490
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name5-(4-methylphenyl)pent-4-enal
SMILESCc1ccc(C=CCCC=O)cc1
InChIInChI=1S/C12H14O/c1-11-6-8-12(9-7-11)5-3-2-4-10-13/h3,5-10H,2,4H2,1H3
InChIKeyWGMHONMCZRYADG-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.99
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'}

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Related Compounds

(E)-5-phenylpent-4-enal
CID 11105652
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
5-(4-methylphenyl)pent-4-enenitrile
CID 174636399
(E)-6-(4-methylphenyl)hex-5-en-1-ol
CID 14739740
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
1-methyl-4-[4-[3-[4-[4-(4-methylphenyl)phenyl]phenyl]prop-2-enyl]phenyl]benzene
CID 161223242
methyl (E)-12-(4-methylphenyl)dodec-11-enoate
CID 169218729
1-chloro-4-[6-(4-chlorophenyl)hexa-1,5-dienyl]benzene
CID 141391243
1-methyl-4-[(4Z,6Z)-octa-1,4,6-trienyl]benzene
CID 145008709
(E)-2-methyl-5-(4-methylphenyl)pent-4-en-2-ol
CID 177408870

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)pent-4-enal?
The IUPAC name of 5-(4-methylphenyl)pent-4-enal (CID 85344490) is 5-(4-methylphenyl)pent-4-enal.
What is the SMILES notation for 5-(4-methylphenyl)pent-4-enal?
The canonical SMILES for 5-(4-methylphenyl)pent-4-enal is Cc1ccc(C=CCCC=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)pent-4-enal?
The InChIKey is WGMHONMCZRYADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-11-6-8-12(9-7-11)5-3-2-4-10-13/h3,5-10H,2,4H2,1H3.
What are the key properties of 5-(4-methylphenyl)pent-4-enal?
5-(4-methylphenyl)pent-4-enal has a molecular weight of 174.24 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)pent-4-enal is sourced from PubChem (CID 85344490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).