(3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate

C13H18O4 — CID 10585997

IUPAC(3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(COC(=O)C(C)(C)C)cc1O
InChIInChI=1S/C13H18O4/c1-13(2,3)12(15)17-8-9-5-6-11(16-4)10(14)7-9/h5-7,14H,8H2,1-4H3
InChIKeyUKKUIQGMURBEQD-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.49
Rot. Bonds3

About (3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate

(3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate (PubChem CID 10585997) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate
PubChem CID10585997
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(COC(=O)C(C)(C)C)cc1O
InChIInChI=1S/C13H18O4/c1-13(2,3)12(15)17-8-9-5-6-11(16-4)10(14)7-9/h5-7,14H,8H2,1-4H3
InChIKeyUKKUIQGMURBEQD-UHFFFAOYSA-N
XLogP2.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-methoxyphenol
CID 1132998
(2,5-dimethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 10933987
1-[(3-hydroxy-4-methoxyphenyl)methoxy]-3-(3,4,5-trimethoxyphenyl)propan-2-one
CID 163842520
3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-hydroxy-2-methylpropanoic acid
CID 160639510
5-[4-(3-hydroxy-4-methoxyphenyl)butyl]-2-methoxyphenol
CID 57066187
5-(2-aminoethyl)-2-methoxyphenol chloride
CID 53313231
[2-methoxy-5-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 58444255
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
2-(aminomethyl)-3-(3-hydroxy-4-methoxyphenyl)-N-methylpropanamide
CID 62097179
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140
diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
CID 59114437
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate (CID 10585997) is (3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate is COc1ccc(COC(=O)C(C)(C)C)cc1O.
What is the InChIKey of (3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate?
The InChIKey is UKKUIQGMURBEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2,3)12(15)17-8-9-5-6-11(16-4)10(14)7-9/h5-7,14H,8H2,1-4H3.
What are the key properties of (3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate?
(3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate has a molecular weight of 238.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methoxyphenyl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10585997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).