3-benzyl-5-methylhexanal

C14H20O — CID 91400659

IUPAC3-benzyl-5-methylhexanal
SMILESCC(C)CC(CC=O)Cc1ccccc1
InChIInChI=1S/C14H20O/c1-12(2)10-14(8-9-15)11-13-6-4-3-5-7-13/h3-7,9,12,14H,8,10-11H2,1-2H3
InChIKeyYBGPQBLFTUWOHN-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.48
Rot. Bonds6

About 3-benzyl-5-methylhexanal

3-benzyl-5-methylhexanal (PubChem CID 91400659) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 3-benzyl-5-methylhexanal.

Molecular Properties

Compound Name3-benzyl-5-methylhexanal
PubChem CID91400659
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name3-benzyl-5-methylhexanal
SMILESCC(C)CC(CC=O)Cc1ccccc1
InChIInChI=1S/C14H20O/c1-12(2)10-14(8-9-15)11-13-6-4-3-5-7-13/h3-7,9,12,14H,8,10-11H2,1-2H3
InChIKeyYBGPQBLFTUWOHN-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.48
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

(3R)-3-hydroxy-4-phenylbutanal
CID 13425167
2-benzyl-N,4-dimethylpentan-1-amine
CID 62529459
formic acid;2-methylpropylbenzene
CID 162001374
(2S)-2-benzyl-3-methylbutanal
CID 12021275
4-benzyl-5-phenylpentanal
CID 151491090
2-benzyl-N-(2-methoxyethyl)-4-methylpentan-1-amine
CID 62725640
2-benzyl-N-(2-methylpropyl)-3-phenylpropan-1-amine
CID 63496022
ethane;3-(methylamino)-4-phenylbutanal
CID 91231416
(4-methyl-2-propan-2-ylpentyl)benzene
CID 59105661
ethane;2-methylpropylbenzene
CID 162200929
2-benzyl-4-methylpentanoic acid
CID 15416243
methanol;3-phenylmethoxybutanal
CID 170758415

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methylhexanal?
The IUPAC name of 3-benzyl-5-methylhexanal (CID 91400659) is 3-benzyl-5-methylhexanal.
What is the SMILES notation for 3-benzyl-5-methylhexanal?
The canonical SMILES for 3-benzyl-5-methylhexanal is CC(C)CC(CC=O)Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-methylhexanal?
The InChIKey is YBGPQBLFTUWOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-12(2)10-14(8-9-15)11-13-6-4-3-5-7-13/h3-7,9,12,14H,8,10-11H2,1-2H3.
What are the key properties of 3-benzyl-5-methylhexanal?
3-benzyl-5-methylhexanal has a molecular weight of 204.31 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methylhexanal is sourced from PubChem (CID 91400659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).