methyl 3-hydroxy-4-methyl-5-phenylpentanoate

C13H18O3 — CID 13094778

IUPACmethyl 3-hydroxy-4-methyl-5-phenylpentanoate
SMILESCOC(=O)CC(O)C(C)Cc1ccccc1
InChIInChI=1S/C13H18O3/c1-10(12(14)9-13(15)16-2)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
InChIKeyUNDBCVIODYFYIU-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.79
Rot. Bonds5

About methyl 3-hydroxy-4-methyl-5-phenylpentanoate

methyl 3-hydroxy-4-methyl-5-phenylpentanoate (PubChem CID 13094778) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 3-hydroxy-4-methyl-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-methyl-5-phenylpentanoate
PubChem CID13094778
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 3-hydroxy-4-methyl-5-phenylpentanoate
SMILESCOC(=O)CC(O)C(C)Cc1ccccc1
InChIInChI=1S/C13H18O3/c1-10(12(14)9-13(15)16-2)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3
InChIKeyUNDBCVIODYFYIU-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
CID 134934579
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
CID 129363626
methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl 3-benzyl-5-methyl-4-methylidenehexanoate
CID 157247703

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-methyl-5-phenylpentanoate?
The IUPAC name of methyl 3-hydroxy-4-methyl-5-phenylpentanoate (CID 13094778) is methyl 3-hydroxy-4-methyl-5-phenylpentanoate.
What is the SMILES notation for methyl 3-hydroxy-4-methyl-5-phenylpentanoate?
The canonical SMILES for methyl 3-hydroxy-4-methyl-5-phenylpentanoate is COC(=O)CC(O)C(C)Cc1ccccc1.
What is the InChIKey of methyl 3-hydroxy-4-methyl-5-phenylpentanoate?
The InChIKey is UNDBCVIODYFYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(12(14)9-13(15)16-2)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3.
What are the key properties of methyl 3-hydroxy-4-methyl-5-phenylpentanoate?
methyl 3-hydroxy-4-methyl-5-phenylpentanoate has a molecular weight of 222.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-methyl-5-phenylpentanoate is sourced from PubChem (CID 13094778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).