methyl 3-hydroxy-5-methyl-3-phenylhexanoate

C14H20O3 — CID 54095217

IUPACmethyl 3-hydroxy-5-methyl-3-phenylhexanoate
SMILESCOC(=O)CC(O)(CC(C)C)c1ccccc1
InChIInChI=1S/C14H20O3/c1-11(2)9-14(16,10-13(15)17-3)12-7-5-4-6-8-12/h4-8,11,16H,9-10H2,1-3H3
InChIKeyMWQJFWRHWSBVGB-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds5

About methyl 3-hydroxy-5-methyl-3-phenylhexanoate

methyl 3-hydroxy-5-methyl-3-phenylhexanoate (PubChem CID 54095217) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 3-hydroxy-5-methyl-3-phenylhexanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-methyl-3-phenylhexanoate
PubChem CID54095217
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 3-hydroxy-5-methyl-3-phenylhexanoate
SMILESCOC(=O)CC(O)(CC(C)C)c1ccccc1
InChIInChI=1S/C14H20O3/c1-11(2)9-14(16,10-13(15)17-3)12-7-5-4-6-8-12/h4-8,11,16H,9-10H2,1-3H3
InChIKeyMWQJFWRHWSBVGB-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate
CID 66096815
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
methyl 2-ethyl-3-hydroxy-5-methyl-3-phenylhexanoate
CID 62394570
methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689
methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 125468078
4-methyl-2-(2-methylpropylamino)-2-phenylpentanoic acid
CID 61002300
ethyl 3-(ethylamino)-5-methyl-3-phenylhexanoate
CID 65233940
methyl 5-hydroxy-4-oxo-5,5-diphenylpentanoate
CID 11609089
methyl 2-(tritylamino)acetate
CID 637611
2-(2-methoxy-2-oxoethyl)-3-methylidene-2-phenylbutanedioic acid
CID 22289249
ethyl 3-(dimethylamino)-5-methyl-3-phenylhexanoate
CID 64542234
methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62365289

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-methyl-3-phenylhexanoate?
The IUPAC name of methyl 3-hydroxy-5-methyl-3-phenylhexanoate (CID 54095217) is methyl 3-hydroxy-5-methyl-3-phenylhexanoate.
What is the SMILES notation for methyl 3-hydroxy-5-methyl-3-phenylhexanoate?
The canonical SMILES for methyl 3-hydroxy-5-methyl-3-phenylhexanoate is COC(=O)CC(O)(CC(C)C)c1ccccc1.
What is the InChIKey of methyl 3-hydroxy-5-methyl-3-phenylhexanoate?
The InChIKey is MWQJFWRHWSBVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(2)9-14(16,10-13(15)17-3)12-7-5-4-6-8-12/h4-8,11,16H,9-10H2,1-3H3.
What are the key properties of methyl 3-hydroxy-5-methyl-3-phenylhexanoate?
methyl 3-hydroxy-5-methyl-3-phenylhexanoate has a molecular weight of 236.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-methyl-3-phenylhexanoate is sourced from PubChem (CID 54095217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).