methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate

C13H18O5 — CID 117388803

IUPACmethyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(C(C)(C)O)c1
InChIInChI=1S/C13H18O5/c1-13(2,15)9-6-8(12(14)18-5)7-10(16-3)11(9)17-4/h6-7,15H,1-5H3
InChIKeyVLRFQZGJLXNDFO-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.72
Rot. Bonds4

About methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate

methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate (PubChem CID 117388803) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate
PubChem CID117388803
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(C(C)(C)O)c1
InChIInChI=1S/C13H18O5/c1-13(2,15)9-6-8(12(14)18-5)7-10(16-3)11(9)17-4/h6-7,15H,1-5H3
InChIKeyVLRFQZGJLXNDFO-UHFFFAOYSA-N
XLogP1.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(difluoromethyl)-2,3-dimethoxyphenyl]propan-2-ol
CID 84705649
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone
CID 117353223
2-amino-2-(2,3-dimethoxy-5-methoxycarbonylphenyl)acetic acid
CID 117426052
methyl 4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 18981335
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
2-[2,3-dimethoxy-5-(methoxymethyl)phenyl]propan-2-ol
CID 117353559
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
CID 117315572
methyl 4-hydroxy-3-(1-hydroxyethyl)-5-methoxybenzoate
CID 117325019
methyl 4-hydroxy-5,6,8-trimethoxynaphthalene-2-carboxylate
CID 11358292

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate?
The IUPAC name of methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate (CID 117388803) is methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)c(C(C)(C)O)c1.
What is the InChIKey of methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate?
The InChIKey is VLRFQZGJLXNDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-13(2,15)9-6-8(12(14)18-5)7-10(16-3)11(9)17-4/h6-7,15H,1-5H3.
What are the key properties of methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate?
methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate has a molecular weight of 254.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate is sourced from PubChem (CID 117388803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).