2-(2-methylphenyl)hex-5-enal

C13H16O — CID 154302284

IUPAC2-(2-methylphenyl)hex-5-enal
SMILESC=CCCC(C=O)c1ccccc1C
InChIInChI=1S/C13H16O/c1-3-4-8-12(10-14)13-9-6-5-7-11(13)2/h3,5-7,9-10,12H,1,4,8H2,2H3
InChIKeyKUPPCVAHFKMBBW-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.24
Rot. Bonds5

About 2-(2-methylphenyl)hex-5-enal

2-(2-methylphenyl)hex-5-enal (PubChem CID 154302284) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-(2-methylphenyl)hex-5-enal.

Molecular Properties

Compound Name2-(2-methylphenyl)hex-5-enal
PubChem CID154302284
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name2-(2-methylphenyl)hex-5-enal
SMILESC=CCCC(C=O)c1ccccc1C
InChIInChI=1S/C13H16O/c1-3-4-8-12(10-14)13-9-6-5-7-11(13)2/h3,5-7,9-10,12H,1,4,8H2,2H3
InChIKeyKUPPCVAHFKMBBW-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-methylphenyl)hex-5-enal 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

(1R)-1-(2-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171209860
4,4-dimethyl-2-(2-methylphenyl)pentanal
CID 87081066
4-(2-methylphenyl)pentanal
CID 88619188
N-[(1S)-1-(2-methylphenyl)ethyl]but-3-en-1-amine
CID 81374868
(2R)-2-(2-methylphenyl)pent-4-enamide
CID 101197364
2-hydroxy-2-(2-methylphenyl)acetaldehyde
CID 22607874
2-(2-methylphenyl)-2-sulfanylacetaldehyde
CID 173459115
1-(2-chloro-3-methylphenyl)pent-4-en-1-ol
CID 115804889
(4R)-4-(2-methylphenyl)hexanal
CID 102442403
1-(2-ethylphenyl)pent-4-en-1-amine
CID 104987661
2-hex-5-en-2-ylaniline
CID 101407888
2-(2-methylphenyl)-2-phenylacetaldehyde
CID 76507098

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)hex-5-enal?
The IUPAC name of 2-(2-methylphenyl)hex-5-enal (CID 154302284) is 2-(2-methylphenyl)hex-5-enal.
What is the SMILES notation for 2-(2-methylphenyl)hex-5-enal?
The canonical SMILES for 2-(2-methylphenyl)hex-5-enal is C=CCCC(C=O)c1ccccc1C.
What is the InChIKey of 2-(2-methylphenyl)hex-5-enal?
The InChIKey is KUPPCVAHFKMBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-3-4-8-12(10-14)13-9-6-5-7-11(13)2/h3,5-7,9-10,12H,1,4,8H2,2H3.
What are the key properties of 2-(2-methylphenyl)hex-5-enal?
2-(2-methylphenyl)hex-5-enal has a molecular weight of 188.27 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)hex-5-enal is sourced from PubChem (CID 154302284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).