methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate

C15H22O3 — CID 117242158

IUPACmethyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
SMILESCOC(=O)C(COc1cccc(C)c1)CC(C)C
InChIInChI=1S/C15H22O3/c1-11(2)8-13(15(16)17-4)10-18-14-7-5-6-12(3)9-14/h5-7,9,11,13H,8,10H2,1-4H3
InChIKeyXOPSAHWQWGGYPK-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.21
Rot. Bonds6

About methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate

methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate (PubChem CID 117242158) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
PubChem CID117242158
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
SMILESCOC(=O)C(COc1cccc(C)c1)CC(C)C
InChIInChI=1S/C15H22O3/c1-11(2)8-13(15(16)17-4)10-18-14-7-5-6-12(3)9-14/h5-7,9,11,13H,8,10H2,1-4H3
InChIKeyXOPSAHWQWGGYPK-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-methoxyphenoxy)methyl]-4-methylpentanoate
CID 117242247
methyl 2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 61499402
methyl 3-(3-methylphenoxy)-2-(5-methylthiophen-2-yl)propanoate
CID 117241015
4,4-dimethyl-2-[(3-methylphenoxy)methyl]pentanoic acid
CID 117242159
methyl 2-(3-fluorophenyl)-3-(3-methylphenoxy)propanoate
CID 117243411
(2S)-2-methyl-3-(3-methylphenoxy)propan-1-amine
CID 93237376
dimethyl 2-(3-methylphenoxy)propanedioate
CID 94687292
4,6-dimethyl-1-(3-methylphenoxy)heptan-3-one
CID 114285005
2-benzyl-3-(3-methylphenoxy)propanoic acid
CID 117241645
methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate
CID 117242190
methyl 3-(3-methylphenoxy)-2-(1-propan-2-ylpyrrolidin-3-yl)propanoate
CID 117238376
1-(3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 4728846

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate (CID 117242158) is methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate is COC(=O)C(COc1cccc(C)c1)CC(C)C.
What is the InChIKey of methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate?
The InChIKey is XOPSAHWQWGGYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(2)8-13(15(16)17-4)10-18-14-7-5-6-12(3)9-14/h5-7,9,11,13H,8,10H2,1-4H3.
What are the key properties of methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate?
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate has a molecular weight of 250.34 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate is sourced from PubChem (CID 117242158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).