4-methyl-2-(phenylmethoxymethyl)pentanal

C14H20O2 — CID 141220346

IUPAC4-methyl-2-(phenylmethoxymethyl)pentanal
SMILESCC(C)CC(C=O)COCc1ccccc1
InChIInChI=1S/C14H20O2/c1-12(2)8-14(9-15)11-16-10-13-6-4-3-5-7-13/h3-7,9,12,14H,8,10-11H2,1-2H3
InChIKeyLJYLYGDHTIMYKR-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.06
Rot. Bonds7

About 4-methyl-2-(phenylmethoxymethyl)pentanal

4-methyl-2-(phenylmethoxymethyl)pentanal (PubChem CID 141220346) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-methyl-2-(phenylmethoxymethyl)pentanal.

Molecular Properties

Compound Name4-methyl-2-(phenylmethoxymethyl)pentanal
PubChem CID141220346
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-methyl-2-(phenylmethoxymethyl)pentanal
SMILESCC(C)CC(C=O)COCc1ccccc1
InChIInChI=1S/C14H20O2/c1-12(2)8-14(9-15)11-16-10-13-6-4-3-5-7-13/h3-7,9,12,14H,8,10-11H2,1-2H3
InChIKeyLJYLYGDHTIMYKR-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
4-methyl-1-phenylmethoxypentan-2-amine
CID 13228785
(2S)-4-methyl-1-phenylmethoxypentan-2-amine
CID 13228786
(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal
CID 11139553
(2S)-4-methyl-1-phenylmethoxypentan-2-amine;sulfane
CID 158419681
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
[2-formyl-5-(phenylmethoxymethyl)heptyl] formate
CID 174314912
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylmethoxypropanal
CID 11201317
(2R)-4-methyl-1-phenylmethoxy-N-propan-2-ylpentan-2-amine
CID 168776237
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(phenylmethoxymethyl)pentanal?
The IUPAC name of 4-methyl-2-(phenylmethoxymethyl)pentanal (CID 141220346) is 4-methyl-2-(phenylmethoxymethyl)pentanal.
What is the SMILES notation for 4-methyl-2-(phenylmethoxymethyl)pentanal?
The canonical SMILES for 4-methyl-2-(phenylmethoxymethyl)pentanal is CC(C)CC(C=O)COCc1ccccc1.
What is the InChIKey of 4-methyl-2-(phenylmethoxymethyl)pentanal?
The InChIKey is LJYLYGDHTIMYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-12(2)8-14(9-15)11-16-10-13-6-4-3-5-7-13/h3-7,9,12,14H,8,10-11H2,1-2H3.
What are the key properties of 4-methyl-2-(phenylmethoxymethyl)pentanal?
4-methyl-2-(phenylmethoxymethyl)pentanal has a molecular weight of 220.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(phenylmethoxymethyl)pentanal is sourced from PubChem (CID 141220346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).