5-(4-methoxyphenoxy)-3-methylpentanal

C13H18O3 — CID 90454943

IUPAC5-(4-methoxyphenoxy)-3-methylpentanal
SMILESCOc1ccc(OCCC(C)CC=O)cc1
InChIInChI=1S/C13H18O3/c1-11(7-9-14)8-10-16-13-5-3-12(15-2)4-6-13/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyKMYBBLNNUQQXTF-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.69
Rot. Bonds7

About 5-(4-methoxyphenoxy)-3-methylpentanal

5-(4-methoxyphenoxy)-3-methylpentanal (PubChem CID 90454943) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 5-(4-methoxyphenoxy)-3-methylpentanal.

Molecular Properties

Compound Name5-(4-methoxyphenoxy)-3-methylpentanal
PubChem CID90454943
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name5-(4-methoxyphenoxy)-3-methylpentanal
SMILESCOc1ccc(OCCC(C)CC=O)cc1
InChIInChI=1S/C13H18O3/c1-11(7-9-14)8-10-16-13-5-3-12(15-2)4-6-13/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyKMYBBLNNUQQXTF-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-3-methylbutanal
CID 19846631
potassium;hydride;2-[2-(4-methoxyphenoxy)ethoxy]acetaldehyde
CID 173406321
4-[5-(4-hydroxyphenoxy)-3-methylpentoxy]phenol
CID 20548958
[4-(3-methylbutoxy)phenyl] formate
CID 54338269
methyl 2-amino-4-(4-methoxyphenoxy)butanoate
CID 63041427
N-(4-methoxyphenoxy)-4-(3-methylbutoxy)aniline
CID 143182221
4-[3-(2-methyl-4-oxobutoxy)propoxy]benzoic acid
CID 174451216
8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340
(1R)-1-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethanamine
CID 79009249
1-[3-(chloromethyl)pentoxy]-4-methoxybenzene
CID 66036581
1-(2-chloroethoxy)-4-methoxybenzene
CID 10081150
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenoxy)-3-methylpentanal?
The IUPAC name of 5-(4-methoxyphenoxy)-3-methylpentanal (CID 90454943) is 5-(4-methoxyphenoxy)-3-methylpentanal.
What is the SMILES notation for 5-(4-methoxyphenoxy)-3-methylpentanal?
The canonical SMILES for 5-(4-methoxyphenoxy)-3-methylpentanal is COc1ccc(OCCC(C)CC=O)cc1.
What is the InChIKey of 5-(4-methoxyphenoxy)-3-methylpentanal?
The InChIKey is KMYBBLNNUQQXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-11(7-9-14)8-10-16-13-5-3-12(15-2)4-6-13/h3-6,9,11H,7-8,10H2,1-2H3.
What are the key properties of 5-(4-methoxyphenoxy)-3-methylpentanal?
5-(4-methoxyphenoxy)-3-methylpentanal has a molecular weight of 222.28 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenoxy)-3-methylpentanal is sourced from PubChem (CID 90454943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).