methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate

C16H24O4 — CID 62396964

IUPACmethyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C16H24O4/c1-10(2)14(16(18)19-5)15(17)12-7-6-8-13(9-12)20-11(3)4/h6-11,14-15,17H,1-5H3
InChIKeyQZQKGAZEPQBXLS-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.95
Rot. Bonds6

About methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate

methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate (PubChem CID 62396964) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate
PubChem CID62396964
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C16H24O4/c1-10(2)14(16(18)19-5)15(17)12-7-6-8-13(9-12)20-11(3)4/h6-11,14-15,17H,1-5H3
InChIKeyQZQKGAZEPQBXLS-UHFFFAOYSA-N
XLogP2.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[hydroxy-(3-methoxyphenyl)methyl]-3-methylbutanoate
CID 62394027
methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 107105204
2-amino-3-methyl-1-(3-propan-2-yloxyphenyl)butan-1-ol
CID 115347510
3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol
CID 103456619
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol
CID 115824076
(2R)-2-amino-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 54995688
methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607
2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
(3-chlorophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 63895368
2-chloro-2-(3-propan-2-yloxyphenyl)acetamide
CID 62226246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate (CID 62396964) is methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(O)c1cccc(OC(C)C)c1.
What is the InChIKey of methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate?
The InChIKey is QZQKGAZEPQBXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-10(2)14(16(18)19-5)15(17)12-7-6-8-13(9-12)20-11(3)4/h6-11,14-15,17H,1-5H3.
What are the key properties of methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate?
methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate has a molecular weight of 280.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 62396964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).