butyl 3-[2-(methoxymethyl)phenyl]propanoate

C15H22O3 — CID 101190303

IUPACbutyl 3-[2-(methoxymethyl)phenyl]propanoate
SMILESCCCCOC(=O)CCc1ccccc1COC
InChIInChI=1S/C15H22O3/c1-3-4-11-18-15(16)10-9-13-7-5-6-8-14(13)12-17-2/h5-8H,3-4,9-12H2,1-2H3
InChIKeySBXSLPPDGJENRK-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.11
Rot. Bonds8

About butyl 3-[2-(methoxymethyl)phenyl]propanoate

butyl 3-[2-(methoxymethyl)phenyl]propanoate (PubChem CID 101190303) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is butyl 3-[2-(methoxymethyl)phenyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[2-(methoxymethyl)phenyl]propanoate
PubChem CID101190303
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namebutyl 3-[2-(methoxymethyl)phenyl]propanoate
SMILESCCCCOC(=O)CCc1ccccc1COC
InChIInChI=1S/C15H22O3/c1-3-4-11-18-15(16)10-9-13-7-5-6-8-14(13)12-17-2/h5-8H,3-4,9-12H2,1-2H3
InChIKeySBXSLPPDGJENRK-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(2-ethoxyphenyl)propanoate
CID 113221188
1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
CID 91711418
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
propyl 3-(3-butyl-2-hydroxyphenyl)propanoate
CID 22644112
4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
CID 91711428
1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate
CID 91715987
3-(2-methoxyethoxy)propyl 3-(2-aminophenyl)propanoate
CID 107273933
1-O-butyl 5-O-(2-propylphenyl) pentanedioate
CID 91708640
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717
10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate
CID 91729090
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312

Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-(methoxymethyl)phenyl]propanoate?
The IUPAC name of butyl 3-[2-(methoxymethyl)phenyl]propanoate (CID 101190303) is butyl 3-[2-(methoxymethyl)phenyl]propanoate.
What is the SMILES notation for butyl 3-[2-(methoxymethyl)phenyl]propanoate?
The canonical SMILES for butyl 3-[2-(methoxymethyl)phenyl]propanoate is CCCCOC(=O)CCc1ccccc1COC.
What is the InChIKey of butyl 3-[2-(methoxymethyl)phenyl]propanoate?
The InChIKey is SBXSLPPDGJENRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-4-11-18-15(16)10-9-13-7-5-6-8-14(13)12-17-2/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of butyl 3-[2-(methoxymethyl)phenyl]propanoate?
butyl 3-[2-(methoxymethyl)phenyl]propanoate has a molecular weight of 250.34 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-(methoxymethyl)phenyl]propanoate is sourced from PubChem (CID 101190303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).