2-methylpropyl 4-hydroxy-4-phenylbutanoate

C14H20O3 — CID 67925302

IUPAC2-methylpropyl 4-hydroxy-4-phenylbutanoate
SMILESCC(C)COC(=O)CCC(O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-11(2)10-17-14(16)9-8-13(15)12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3
InChIKeyAKEYBKZTICVODS-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.70
Rot. Bonds6

About 2-methylpropyl 4-hydroxy-4-phenylbutanoate

2-methylpropyl 4-hydroxy-4-phenylbutanoate (PubChem CID 67925302) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-methylpropyl 4-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-hydroxy-4-phenylbutanoate
PubChem CID67925302
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-methylpropyl 4-hydroxy-4-phenylbutanoate
SMILESCC(C)COC(=O)CCC(O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-11(2)10-17-14(16)9-8-13(15)12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3
InChIKeyAKEYBKZTICVODS-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl (3R)-4-amino-3-phenylbutanoate
CID 2057331
[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate
CID 91718809
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate
CID 174639853
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
(2S)-2-methyl-5-(2-methylpropoxy)-5-oxopentanoic acid
CID 10856553
5-methyl-1-phenylhexan-1-ol
CID 10997859
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
6-(2,2-diphenylethoxy)-6-oxohexanoic acid
CID 141096193
2-methylpropyl 3-amino-2-phenylpropanoate
CID 62876752

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-hydroxy-4-phenylbutanoate?
The IUPAC name of 2-methylpropyl 4-hydroxy-4-phenylbutanoate (CID 67925302) is 2-methylpropyl 4-hydroxy-4-phenylbutanoate.
What is the SMILES notation for 2-methylpropyl 4-hydroxy-4-phenylbutanoate?
The canonical SMILES for 2-methylpropyl 4-hydroxy-4-phenylbutanoate is CC(C)COC(=O)CCC(O)c1ccccc1.
What is the InChIKey of 2-methylpropyl 4-hydroxy-4-phenylbutanoate?
The InChIKey is AKEYBKZTICVODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(2)10-17-14(16)9-8-13(15)12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3.
What are the key properties of 2-methylpropyl 4-hydroxy-4-phenylbutanoate?
2-methylpropyl 4-hydroxy-4-phenylbutanoate has a molecular weight of 236.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 67925302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).