methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate

C15H22O5 — CID 175431518

IUPACmethyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(OC)c(OC)cc1CCCCO
InChIInChI=1S/C15H22O5/c1-18-13-8-11(6-4-5-7-16)12(9-14(13)19-2)10-15(17)20-3/h8-9,16H,4-7,10H2,1-3H3
InChIKeyPWTDRBGQALMWTA-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.73
Rot. Bonds8

About methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate

methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate (PubChem CID 175431518) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate
PubChem CID175431518
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(OC)c(OC)cc1CCCCO
InChIInChI=1S/C15H22O5/c1-18-13-8-11(6-4-5-7-16)12(9-14(13)19-2)10-15(17)20-3/h8-9,16H,4-7,10H2,1-3H3
InChIKeyPWTDRBGQALMWTA-UHFFFAOYSA-N
XLogP1.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-hydroxy-5-methoxy-2-[2-(methylamino)ethyl]phenyl]acetate
CID 542068
4-(2,5-dimethoxy-3,4-dimethylphenyl)butan-1-ol
CID 116926714
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)acetate
CID 15812003
methyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171022993
methyl 3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 12862928
4-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 59192502
methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
CID 171017348
methyl 2-[4,5-dimethoxy-2-[[(2-phenylacetyl)amino]methyl]phenyl]acetate
CID 67148501
methyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553977
4-(5-chloro-2-methoxyphenyl)butan-1-ol
CID 64513423
methyl 4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82350341
methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate
CID 157153796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate?
The IUPAC name of methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate (CID 175431518) is methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate?
The canonical SMILES for methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate is COC(=O)Cc1cc(OC)c(OC)cc1CCCCO.
What is the InChIKey of methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate?
The InChIKey is PWTDRBGQALMWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-18-13-8-11(6-4-5-7-16)12(9-14(13)19-2)10-15(17)20-3/h8-9,16H,4-7,10H2,1-3H3.
What are the key properties of methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate?
methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate has a molecular weight of 282.34 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-hydroxybutyl)-4,5-dimethoxyphenyl]acetate is sourced from PubChem (CID 175431518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).