methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate

C18H28O3 — CID 62395639

IUPACmethyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(C)C)C(C)(O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C18H28O3/c1-12(2)11-14-7-9-15(10-8-14)18(5,20)16(13(3)4)17(19)21-6/h7-10,12-13,16,20H,11H2,1-6H3
InChIKeyFIXDEVXJZIWXRU-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.54
Rot. Bonds6

About methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate

methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate (PubChem CID 62395639) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate
PubChem CID62395639
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(C)C)C(C)(O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C18H28O3/c1-12(2)11-14-7-9-15(10-8-14)18(5,20)16(13(3)4)17(19)21-6/h7-10,12-13,16,20H,11H2,1-6H3
InChIKeyFIXDEVXJZIWXRU-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-hydroxy-2-[4-(2-methylpropyl)phenyl]propyl] acetate
CID 10264130
1,1-difluoro-2-[4-(2-methylpropyl)phenyl]propan-2-ol
CID 80604999
methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate
CID 66098334
3-(methylamino)-3-[4-(2-methylpropyl)phenyl]butanamide
CID 65236691
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
2-[4-(2-methylpropyl)phenyl]butan-2-ol
CID 91656197
methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate
CID 43148220
methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate
CID 114081535
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
(2S)-2-[4-(2-methylpropyl)phenyl]pentan-2-ol
CID 97294137
3-methyl-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79019407
1-(tert-butylamino)-2-[4-(2-methylpropyl)phenyl]propan-2-ol
CID 62773408

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate?
The IUPAC name of methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate (CID 62395639) is methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate.
What is the SMILES notation for methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate?
The canonical SMILES for methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate is COC(=O)C(C(C)C)C(C)(O)c1ccc(CC(C)C)cc1.
What is the InChIKey of methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate?
The InChIKey is FIXDEVXJZIWXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-12(2)11-14-7-9-15(10-8-14)18(5,20)16(13(3)4)17(19)21-6/h7-10,12-13,16,20H,11H2,1-6H3.
What are the key properties of methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate?
methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate has a molecular weight of 292.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate is sourced from PubChem (CID 62395639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).