methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate

C14H20O5 — CID 171895922

IUPACmethyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccccc1OC(C)C
InChIInChI=1S/C14H20O5/c1-9(2)19-12-7-5-4-6-10(12)14(17)11(15)8-13(16)18-3/h4-7,9,11,14-15,17H,8H2,1-3H3
InChIKeyOBYDMRWUEFAJMQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.43
Rot. Bonds6

About methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate

methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate (PubChem CID 171895922) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
PubChem CID171895922
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccccc1OC(C)C
InChIInChI=1S/C14H20O5/c1-9(2)19-12-7-5-4-6-10(12)14(17)11(15)8-13(16)18-3/h4-7,9,11,14-15,17H,8H2,1-3H3
InChIKeyOBYDMRWUEFAJMQ-UHFFFAOYSA-N
XLogP1.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-propan-2-yloxyphenyl)pentane-1,2-diol
CID 103454765
1-(2-propan-2-yloxyphenyl)propane-1,2-diol
CID 103452569
methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171896022
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
CID 171895601
2-methoxy-N-[1-(2-propan-2-yloxyphenyl)ethyl]propanamide
CID 47308123
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
CID 171896331
2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid
CID 171896757
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate
CID 66098301

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate (CID 171895922) is methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate is COC(=O)CC(O)C(O)c1ccccc1OC(C)C.
What is the InChIKey of methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate?
The InChIKey is OBYDMRWUEFAJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-9(2)19-12-7-5-4-6-10(12)14(17)11(15)8-13(16)18-3/h4-7,9,11,14-15,17H,8H2,1-3H3.
What are the key properties of methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate?
methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate has a molecular weight of 268.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate is sourced from PubChem (CID 171895922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).