tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate

C27H38O5 — CID 171077914

IUPACtert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate
SMILESCc1cccc(C(CCOC(C)(C)CO)(COCc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H38O5/c1-21-11-10-14-23(17-21)27(24(29)32-25(2,3)4,15-16-31-26(5,6)19-28)20-30-18-22-12-8-7-9-13-22/h7-14,17,28H,15-16,18-20H2,1-6H3
InChIKeyXXXHZPWZZFVXDZ-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.97
Rot. Bonds11

About tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate

tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate (PubChem CID 171077914) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate
PubChem CID171077914
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Nametert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate
SMILESCc1cccc(C(CCOC(C)(C)CO)(COCc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H38O5/c1-21-11-10-14-23(17-21)27(24(29)32-25(2,3)4,15-16-31-26(5,6)19-28)20-30-18-22-12-8-7-9-13-22/h7-14,17,28H,15-16,18-20H2,1-6H3
InChIKeyXXXHZPWZZFVXDZ-UHFFFAOYSA-N
XLogP4.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate
CID 171077476
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate
CID 59608843
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
[2-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl]oxyethoxy-diphenylmethyl]benzene
CID 143148556
1-(2,2-dimethylpropoxymethyl)-3-methylbenzene
CID 91703784
methyl (2R)-2-(3-methoxyphenyl)-2-methyl-3-phenylmethoxypropanoate
CID 11130824
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate
CID 176852582
tert-butyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67345917
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate?
The IUPAC name of tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate (CID 171077914) is tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate.
What is the SMILES notation for tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate?
The canonical SMILES for tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate is Cc1cccc(C(CCOC(C)(C)CO)(COCc2ccccc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate?
The InChIKey is XXXHZPWZZFVXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5/c1-21-11-10-14-23(17-21)27(24(29)32-25(2,3)4,15-16-31-26(5,6)19-28)20-30-18-22-12-8-7-9-13-22/h7-14,17,28H,15-16,18-20H2,1-6H3.
What are the key properties of tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate?
tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate has a molecular weight of 442.60 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate is sourced from PubChem (CID 171077914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).