methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate

C14H20O4 — CID 117242529

IUPACmethyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate
SMILESCOC(=O)C(COc1cccc(OC)c1)C(C)C
InChIInChI=1S/C14H20O4/c1-10(2)13(14(15)17-4)9-18-12-7-5-6-11(8-12)16-3/h5-8,10,13H,9H2,1-4H3
InChIKeyPJHCVURIXKWFSJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate

methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate (PubChem CID 117242529) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate
PubChem CID117242529
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate
SMILESCOC(=O)C(COc1cccc(OC)c1)C(C)C
InChIInChI=1S/C14H20O4/c1-10(2)13(14(15)17-4)9-18-12-7-5-6-11(8-12)16-3/h5-8,10,13H,9H2,1-4H3
InChIKeyPJHCVURIXKWFSJ-UHFFFAOYSA-N
XLogP2.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-3-(3-methoxyphenoxy)propanoic acid
CID 105465737
2-(3-methoxyphenoxy)-N-propan-2-ylacetamide
CID 4149029
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate
CID 117242489
2-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-2-methylpropanamide
CID 61219801
2-(3-methoxyphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 78760764
methyl 2-(3-ethoxyphenoxy)propanoate
CID 62338439
1-(3-methoxyphenoxy)-5-methylhexan-2-ol
CID 157099262
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
methyl 3-(3-carbamoylphenoxy)-2-methylpropanoate
CID 43537890
2-[3-(1-aminoethyl)phenoxy]-1-(3-methoxyphenyl)ethanol
CID 81134404
(2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 39826278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate (CID 117242529) is methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate is COC(=O)C(COc1cccc(OC)c1)C(C)C.
What is the InChIKey of methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate?
The InChIKey is PJHCVURIXKWFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-10(2)13(14(15)17-4)9-18-12-7-5-6-11(8-12)16-3/h5-8,10,13H,9H2,1-4H3.
What are the key properties of methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate?
methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate has a molecular weight of 252.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate is sourced from PubChem (CID 117242529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).