methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate

C16H24O3 — CID 82347165

IUPACmethyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate
SMILESCOC(=O)CCCC(O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C16H24O3/c1-12(2)11-13-7-9-14(10-8-13)15(17)5-4-6-16(18)19-3/h7-10,12,15,17H,4-6,11H2,1-3H3
InChIKeyKILGXKFSXSYMQE-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.26
Rot. Bonds7

About methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate

methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate (PubChem CID 82347165) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate
PubChem CID82347165
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate
SMILESCOC(=O)CCCC(O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C16H24O3/c1-12(2)11-13-7-9-14(10-8-13)15(17)5-4-6-16(18)19-3/h7-10,12,15,17H,4-6,11H2,1-3H3
InChIKeyKILGXKFSXSYMQE-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
CID 10778043
methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate
CID 10734491
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
CID 79018358
(5S)-5-amino-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 28931162
3-ethoxy-1-[4-(2-methylpropyl)phenyl]propan-1-ol
CID 54122472
4-(ethylamino)-5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 82349333
methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate
CID 54323327
methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
CID 23503081
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate?
The IUPAC name of methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate (CID 82347165) is methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate.
What is the SMILES notation for methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate?
The canonical SMILES for methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate is COC(=O)CCCC(O)c1ccc(CC(C)C)cc1.
What is the InChIKey of methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate?
The InChIKey is KILGXKFSXSYMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-12(2)11-13-7-9-14(10-8-13)15(17)5-4-6-16(18)19-3/h7-10,12,15,17H,4-6,11H2,1-3H3.
What are the key properties of methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate?
methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate has a molecular weight of 264.37 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate is sourced from PubChem (CID 82347165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).