4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate

C22H34O5 — CID 157361232

IUPAC4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
SMILESCC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)[C@H](Oc1ccccc1)C(C)C
InChIInChI=1S/C22H34O5/c1-15(2)19(25-17-12-10-9-11-13-17)22(7,8)27-20(24)16(3)14-18(23)26-21(4,5)6/h9-13,15-16,19H,14H2,1-8H3/t16?,19-/m1/s1
InChIKeyBIQWJJFYDVFPIG-LRTDYKAYSA-N
MW378.51 g/mol
LogP4.78
Rot. Bonds8

About 4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate

4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate (PubChem CID 157361232) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
PubChem CID157361232
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
SMILESCC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)[C@H](Oc1ccccc1)C(C)C
InChIInChI=1S/C22H34O5/c1-15(2)19(25-17-12-10-9-11-13-17)22(7,8)27-20(24)16(3)14-18(23)26-21(4,5)6/h9-13,15-16,19H,14H2,1-8H3/t16?,19-/m1/s1
InChIKeyBIQWJJFYDVFPIG-LRTDYKAYSA-N
XLogP4.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate with MolForge

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Launch Full Analysis

Related Compounds

4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 161325187
[(3S)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121466032
4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
CID 160771579
4-O-tert-butyl 1-O-[(2S,3R)-2-phenoxypentan-3-yl] (2R)-2-methylbutanedioate
CID 162021505
4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
CID 159281256
4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate
CID 158065341
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161172389
4-O-tert-butyl 1-O-[(1R,2S)-1-cyclohexyl-1-phenoxypropan-2-yl] (2R)-2-methylbutanedioate
CID 157118518
4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate
CID 161200562
4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161303169
4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
CID 160896466
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate (CID 157361232) is 4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate is CC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)[C@H](Oc1ccccc1)C(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate?
The InChIKey is BIQWJJFYDVFPIG-LRTDYKAYSA-N. The full InChI is InChI=1S/C22H34O5/c1-15(2)19(25-17-12-10-9-11-13-17)22(7,8)27-20(24)16(3)14-18(23)26-21(4,5)6/h9-13,15-16,19H,14H2,1-8H3/t16?,19-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate?
4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate has a molecular weight of 378.51 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate is sourced from PubChem (CID 157361232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).