[2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate

C14H20O4 — CID 101271148

IUPAC[2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate
SMILESCOc1ccc(CC(C)(CO)COC(C)=O)cc1
InChIInChI=1S/C14H20O4/c1-11(16)18-10-14(2,9-15)8-12-4-6-13(17-3)7-5-12/h4-7,15H,8-10H2,1-3H3
InChIKeyISLGWTBJALZVEI-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.80
Rot. Bonds6

About [2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate

[2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate (PubChem CID 101271148) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate
PubChem CID101271148
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate
SMILESCOc1ccc(CC(C)(CO)COC(C)=O)cc1
InChIInChI=1S/C14H20O4/c1-11(16)18-10-14(2,9-15)8-12-4-6-13(17-3)7-5-12/h4-7,15H,8-10H2,1-3H3
InChIKeyISLGWTBJALZVEI-UHFFFAOYSA-N
XLogP1.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate
CID 101384637
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
2-amino-3-(4-methoxyphenyl)-2-methylpropan-1-ol
CID 22961263
3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
(2S)-2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 66750831
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[(2S)-1-hydroxy-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 69102654
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate
CID 132545871
ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate
CID 63271146
1-(4-methoxyphenyl)-2,3-dimethylbut-3-en-2-ol
CID 79189896

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate?
The IUPAC name of [2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate (CID 101271148) is [2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate is COc1ccc(CC(C)(CO)COC(C)=O)cc1.
What is the InChIKey of [2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate?
The InChIKey is ISLGWTBJALZVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-11(16)18-10-14(2,9-15)8-12-4-6-13(17-3)7-5-12/h4-7,15H,8-10H2,1-3H3.
What are the key properties of [2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate?
[2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate has a molecular weight of 252.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate is sourced from PubChem (CID 101271148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).