methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate

C13H18O4 — CID 117242190

IUPACmethyl 2-[(3-hydroxyphenoxy)methyl]pentanoate
SMILESCCCC(COc1cccc(O)c1)C(=O)OC
InChIInChI=1S/C13H18O4/c1-3-5-10(13(15)16-2)9-17-12-7-4-6-11(14)8-12/h4,6-8,10,14H,3,5,9H2,1-2H3
InChIKeyRLWCUCSYDFYWTR-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.36
Rot. Bonds6

About methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate

methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate (PubChem CID 117242190) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-hydroxyphenoxy)methyl]pentanoate
PubChem CID117242190
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 2-[(3-hydroxyphenoxy)methyl]pentanoate
SMILESCCCC(COc1cccc(O)c1)C(=O)OC
InChIInChI=1S/C13H18O4/c1-3-5-10(13(15)16-2)9-17-12-7-4-6-11(14)8-12/h4,6-8,10,14H,3,5,9H2,1-2H3
InChIKeyRLWCUCSYDFYWTR-UHFFFAOYSA-N
XLogP2.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(phenoxymethyl)pentanoate
CID 117242093
methyl 3-(3-hydroxyphenoxy)-2-(1-methylpyrrolidin-3-yl)propanoate
CID 117238371
methyl 3-(3-hydroxyphenoxy)-2-(5-methylthiophen-2-yl)propanoate
CID 117241060
methyl 2-(2-chlorophenyl)-3-(3-hydroxyphenoxy)propanoate
CID 117244378
methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate
CID 117237022
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
CID 117242158
3-(1-fluorobutoxy)phenol
CID 174949464
3-(2-hydroxypropoxy)phenol;2-methylpropane
CID 144531306
3-(2-fluoropropoxy)phenol
CID 84653742
propyl 2-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]-2-phenoxyacetate
CID 67677935
ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963
3-dodecoxyphenol
CID 15719132

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate?
The IUPAC name of methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate (CID 117242190) is methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate.
What is the SMILES notation for methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate?
The canonical SMILES for methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate is CCCC(COc1cccc(O)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate?
The InChIKey is RLWCUCSYDFYWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-5-10(13(15)16-2)9-17-12-7-4-6-11(14)8-12/h4,6-8,10,14H,3,5,9H2,1-2H3.
What are the key properties of methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate?
methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate has a molecular weight of 238.28 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate is sourced from PubChem (CID 117242190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).