4-methyl-5-(2-methylphenyl)pentanal

C13H18O — CID 173385823

IUPAC4-methyl-5-(2-methylphenyl)pentanal
SMILESCc1ccccc1CC(C)CCC=O
InChIInChI=1S/C13H18O/c1-11(6-5-9-14)10-13-8-4-3-7-12(13)2/h3-4,7-9,11H,5-6,10H2,1-2H3
InChIKeyZKHBDGVMIDQZNB-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.15
Rot. Bonds5

About 4-methyl-5-(2-methylphenyl)pentanal

4-methyl-5-(2-methylphenyl)pentanal (PubChem CID 173385823) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-methyl-5-(2-methylphenyl)pentanal.

Molecular Properties

Compound Name4-methyl-5-(2-methylphenyl)pentanal
PubChem CID173385823
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name4-methyl-5-(2-methylphenyl)pentanal
SMILESCc1ccccc1CC(C)CCC=O
InChIInChI=1S/C13H18O/c1-11(6-5-9-14)10-13-8-4-3-7-12(13)2/h3-4,7-9,11H,5-6,10H2,1-2H3
InChIKeyZKHBDGVMIDQZNB-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylphenyl)propanal
CID 15191870
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4-(2-methylphenyl)pentanal
CID 88619188
5-methyl-2-[(2-methylphenyl)methyl]heptadecanal
CID 142767703
methane;1-methyl-2-(2-methylpropyl)benzene
CID 142148493
(4R)-5-(4-aminophenyl)-4-methylpentanal
CID 90273765
1-butyl-2-methylbenzene;pentanal
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2-methyl-3-(2-methylphenyl)propan-1-imine
CID 123215278
1-(2-chloro-4-methylpentyl)-2-methylbenzene
CID 63544752
(4R)-4-(2-methylphenyl)hexanal
CID 102442403
4-(dimethylamino)-1-(2-methylphenyl)butan-2-ol
CID 115345853
5-methyl-1-(2-methylphenyl)hexan-2-amine
CID 61077626

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-methylphenyl)pentanal?
The IUPAC name of 4-methyl-5-(2-methylphenyl)pentanal (CID 173385823) is 4-methyl-5-(2-methylphenyl)pentanal.
What is the SMILES notation for 4-methyl-5-(2-methylphenyl)pentanal?
The canonical SMILES for 4-methyl-5-(2-methylphenyl)pentanal is Cc1ccccc1CC(C)CCC=O.
What is the InChIKey of 4-methyl-5-(2-methylphenyl)pentanal?
The InChIKey is ZKHBDGVMIDQZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-11(6-5-9-14)10-13-8-4-3-7-12(13)2/h3-4,7-9,11H,5-6,10H2,1-2H3.
What are the key properties of 4-methyl-5-(2-methylphenyl)pentanal?
4-methyl-5-(2-methylphenyl)pentanal has a molecular weight of 190.29 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-methylphenyl)pentanal is sourced from PubChem (CID 173385823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).