methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate

C22H28O4 — CID 67666710

IUPACmethyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate
SMILESCOC(=O)C(CCc1ccc(OCc2ccccc2)cc1)C(O)C(C)C
InChIInChI=1S/C22H28O4/c1-16(2)21(23)20(22(24)25-3)14-11-17-9-12-19(13-10-17)26-15-18-7-5-4-6-8-18/h4-10,12-13,16,20-21,23H,11,14-15H2,1-3H3
InChIKeyJECAMHFZYPMJSW-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.00
Rot. Bonds9

About methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate

methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate (PubChem CID 67666710) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate
PubChem CID67666710
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namemethyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate
SMILESCOC(=O)C(CCc1ccc(OCc2ccccc2)cc1)C(O)C(C)C
InChIInChI=1S/C22H28O4/c1-16(2)21(23)20(22(24)25-3)14-11-17-9-12-19(13-10-17)26-15-18-7-5-4-6-8-18/h4-10,12-13,16,20-21,23H,11,14-15H2,1-3H3
InChIKeyJECAMHFZYPMJSW-UHFFFAOYSA-N
XLogP4.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate
CID 67666709
(2S)-4-(4-phenylmethoxyphenyl)butan-2-ol
CID 93002881
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
1-(3,4-dimethylpentyl)-4-phenylmethoxybenzene
CID 57147000
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
3-hydroxy-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 11381046
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703
2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431
(4S)-N-benzyl-4-hydroxy-6-(4-phenylmethoxyphenyl)hexanamide
CID 57123573
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate?
The IUPAC name of methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate (CID 67666710) is methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate.
What is the SMILES notation for methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate?
The canonical SMILES for methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate is COC(=O)C(CCc1ccc(OCc2ccccc2)cc1)C(O)C(C)C.
What is the InChIKey of methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate?
The InChIKey is JECAMHFZYPMJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-16(2)21(23)20(22(24)25-3)14-11-17-9-12-19(13-10-17)26-15-18-7-5-4-6-8-18/h4-10,12-13,16,20-21,23H,11,14-15H2,1-3H3.
What are the key properties of methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate?
methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate has a molecular weight of 356.46 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-methyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pentanoate is sourced from PubChem (CID 67666710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).