3-(1-methoxy-1-phenylethyl)peroxynonanal

C18H28O4 — CID 122230406

IUPAC3-(1-methoxy-1-phenylethyl)peroxynonanal
SMILESCCCCCCC(CC=O)OOC(C)(OC)c1ccccc1
InChIInChI=1S/C18H28O4/c1-4-5-6-10-13-17(14-15-19)21-22-18(2,20-3)16-11-8-7-9-12-16/h7-9,11-12,15,17H,4-6,10,13-14H2,1-3H3
InChIKeyXAKULJAYMXVQNC-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.38
Rot. Bonds12

About 3-(1-methoxy-1-phenylethyl)peroxynonanal

3-(1-methoxy-1-phenylethyl)peroxynonanal (PubChem CID 122230406) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-(1-methoxy-1-phenylethyl)peroxynonanal.

Molecular Properties

Compound Name3-(1-methoxy-1-phenylethyl)peroxynonanal
PubChem CID122230406
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3-(1-methoxy-1-phenylethyl)peroxynonanal
SMILESCCCCCCC(CC=O)OOC(C)(OC)c1ccccc1
InChIInChI=1S/C18H28O4/c1-4-5-6-10-13-17(14-15-19)21-22-18(2,20-3)16-11-8-7-9-12-16/h7-9,11-12,15,17H,4-6,10,13-14H2,1-3H3
InChIKeyXAKULJAYMXVQNC-UHFFFAOYSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-phenylmethoxyoctadecanal
CID 71606936
(3S)-3-(2-methoxypropan-2-yloxy)tetradecanal
CID 10518344
(3S)-3-methoxydecanal
CID 58437054
(1-methoxy-2-methyl-1-phenyldecyl)benzene
CID 158531120
(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
(2-tert-butyl-1-methoxy-1-phenyldecyl)benzene
CID 151749731
(3-methyl-2-phenyloctan-2-yl)benzene
CID 174435866
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
2-phenoxyundecanal
CID 57130450
tetracosan-8-yloxybenzene
CID 154135377
tert-butylbenzene;hexane
CID 175254424

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-1-phenylethyl)peroxynonanal?
The IUPAC name of 3-(1-methoxy-1-phenylethyl)peroxynonanal (CID 122230406) is 3-(1-methoxy-1-phenylethyl)peroxynonanal.
What is the SMILES notation for 3-(1-methoxy-1-phenylethyl)peroxynonanal?
The canonical SMILES for 3-(1-methoxy-1-phenylethyl)peroxynonanal is CCCCCCC(CC=O)OOC(C)(OC)c1ccccc1.
What is the InChIKey of 3-(1-methoxy-1-phenylethyl)peroxynonanal?
The InChIKey is XAKULJAYMXVQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-5-6-10-13-17(14-15-19)21-22-18(2,20-3)16-11-8-7-9-12-16/h7-9,11-12,15,17H,4-6,10,13-14H2,1-3H3.
What are the key properties of 3-(1-methoxy-1-phenylethyl)peroxynonanal?
3-(1-methoxy-1-phenylethyl)peroxynonanal has a molecular weight of 308.42 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-1-phenylethyl)peroxynonanal is sourced from PubChem (CID 122230406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).