methyl 2-(phenoxymethyl)pentanoate

C13H18O3 — CID 117242093

IUPACmethyl 2-(phenoxymethyl)pentanoate
SMILESCCCC(COc1ccccc1)C(=O)OC
InChIInChI=1S/C13H18O3/c1-3-7-11(13(14)15-2)10-16-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChIKeyMYPGHENDFDXAQP-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.65
Rot. Bonds6

About methyl 2-(phenoxymethyl)pentanoate

methyl 2-(phenoxymethyl)pentanoate (PubChem CID 117242093) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 2-(phenoxymethyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(phenoxymethyl)pentanoate
PubChem CID117242093
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 2-(phenoxymethyl)pentanoate
SMILESCCCC(COc1ccccc1)C(=O)OC
InChIInChI=1S/C13H18O3/c1-3-7-11(13(14)15-2)10-16-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChIKeyMYPGHENDFDXAQP-UHFFFAOYSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate
CID 117242190
4-methoxy-2-(phenoxymethyl)butanoic acid
CID 117236995
methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate
CID 117237022
methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826
methyl 2-[(4-methoxyphenoxy)methyl]-4-methylpentanoate
CID 117242247
methyl 3-phenoxy-2-pyridin-4-ylpropanoate
CID 117246578
[(2S,3R)-2,3-difluorohexoxy]benzene
CID 97103069
methyl 2-(aminomethyl)pentanoate
CID 65220226
methyl 2-anilinopentanoate
CID 60992581
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
CID 117242158
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902

Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenoxymethyl)pentanoate?
The IUPAC name of methyl 2-(phenoxymethyl)pentanoate (CID 117242093) is methyl 2-(phenoxymethyl)pentanoate.
What is the SMILES notation for methyl 2-(phenoxymethyl)pentanoate?
The canonical SMILES for methyl 2-(phenoxymethyl)pentanoate is CCCC(COc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(phenoxymethyl)pentanoate?
The InChIKey is MYPGHENDFDXAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-7-11(13(14)15-2)10-16-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3.
What are the key properties of methyl 2-(phenoxymethyl)pentanoate?
methyl 2-(phenoxymethyl)pentanoate has a molecular weight of 222.28 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenoxymethyl)pentanoate is sourced from PubChem (CID 117242093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).