5-methyl-2-[(2-methylphenyl)methyl]heptadecanal

C26H44O — CID 142767703

IUPAC5-methyl-2-[(2-methylphenyl)methyl]heptadecanal
SMILESCCCCCCCCCCCCC(C)CCC(C=O)Cc1ccccc1C
InChIInChI=1S/C26H44O/c1-4-5-6-7-8-9-10-11-12-13-16-23(2)19-20-25(22-27)21-26-18-15-14-17-24(26)3/h14-15,17-18,22-23,25H,4-13,16,19-21H2,1-3H3
InChIKeyDJUOEMCIBXZBLE-UHFFFAOYSA-N
MW372.64 g/mol
LogP8.08
Rot. Bonds17

About 5-methyl-2-[(2-methylphenyl)methyl]heptadecanal

5-methyl-2-[(2-methylphenyl)methyl]heptadecanal (PubChem CID 142767703) has the molecular formula C26H44O and a molecular weight of 372.64 g/mol. Its IUPAC name is 5-methyl-2-[(2-methylphenyl)methyl]heptadecanal.

Molecular Properties

Compound Name5-methyl-2-[(2-methylphenyl)methyl]heptadecanal
PubChem CID142767703
Molecular FormulaC26H44O
Molecular Weight372.64 g/mol
Exact Mass372.34
IUPAC Name5-methyl-2-[(2-methylphenyl)methyl]heptadecanal
SMILESCCCCCCCCCCCCC(C)CCC(C=O)Cc1ccccc1C
InChIInChI=1S/C26H44O/c1-4-5-6-7-8-9-10-11-12-13-16-23(2)19-20-25(22-27)21-26-18-15-14-17-24(26)3/h14-15,17-18,22-23,25H,4-13,16,19-21H2,1-3H3
InChIKeyDJUOEMCIBXZBLE-UHFFFAOYSA-N
XLogP8.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 58.08
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

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CID 65426616
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CID 62605223
N-ethyl-1-(2-methylphenyl)decan-2-amine
CID 63417244
2-(2-methyltetradecyl)phenol
CID 154276736
11,14-dimethylhexacosane
CID 86148083
1-butyl-2-methylbenzene;pentanal
CID 175490673
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
1-(2-methylphenyl)decan-3-ol
CID 105085012
1-(2-methylhexadecyl)naphthalene
CID 139758361
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
2-(2,4-dimethyldodecyl)benzenethiol
CID 175261112

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methylphenyl)methyl]heptadecanal?
The IUPAC name of 5-methyl-2-[(2-methylphenyl)methyl]heptadecanal (CID 142767703) is 5-methyl-2-[(2-methylphenyl)methyl]heptadecanal.
What is the SMILES notation for 5-methyl-2-[(2-methylphenyl)methyl]heptadecanal?
The canonical SMILES for 5-methyl-2-[(2-methylphenyl)methyl]heptadecanal is CCCCCCCCCCCCC(C)CCC(C=O)Cc1ccccc1C.
What is the InChIKey of 5-methyl-2-[(2-methylphenyl)methyl]heptadecanal?
The InChIKey is DJUOEMCIBXZBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O/c1-4-5-6-7-8-9-10-11-12-13-16-23(2)19-20-25(22-27)21-26-18-15-14-17-24(26)3/h14-15,17-18,22-23,25H,4-13,16,19-21H2,1-3H3.
What are the key properties of 5-methyl-2-[(2-methylphenyl)methyl]heptadecanal?
5-methyl-2-[(2-methylphenyl)methyl]heptadecanal has a molecular weight of 372.64 g/mol, XLogP of 8.08, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methylphenyl)methyl]heptadecanal is sourced from PubChem (CID 142767703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).