[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate

C35H54O8 — CID 167536097

IUPAC[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC(O)COc1ccc(C(C)(C)C)cc1.Cc1ccc(OCC(O)COC(=O)CCC(C)C)cc1
InChIInChI=1S/C19H30O4.C16H24O4/c1-14(2)6-11-18(21)23-13-16(20)12-22-17-9-7-15(8-10-17)19(3,4)5;1-12(2)4-9-16(18)20-11-14(17)10-19-15-7-5-13(3)6-8-15/h7-10,14,16,20H,6,11-13H2,1-5H3;5-8,12,14,17H,4,9-11H2,1-3H3
InChIKeyAOVYRKXZDSTJIU-UHFFFAOYSA-N
MW602.81 g/mol
LogP6.42
Rot. Bonds16

About [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate

[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate (PubChem CID 167536097) has the molecular formula C35H54O8 and a molecular weight of 602.81 g/mol. Its IUPAC name is [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate.

Molecular Properties

Compound Name[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate
PubChem CID167536097
Molecular FormulaC35H54O8
Molecular Weight602.81 g/mol
Exact Mass602.38
IUPAC Name[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC(O)COc1ccc(C(C)(C)C)cc1.Cc1ccc(OCC(O)COC(=O)CCC(C)C)cc1
InChIInChI=1S/C19H30O4.C16H24O4/c1-14(2)6-11-18(21)23-13-16(20)12-22-17-9-7-15(8-10-17)19(3,4)5;1-12(2)4-9-16(18)20-11-14(17)10-19-15-7-5-13(3)6-8-15/h7-10,14,16,20H,6,11-13H2,1-5H3;5-8,12,14,17H,4,9-11H2,1-3H3
InChIKeyAOVYRKXZDSTJIU-UHFFFAOYSA-N
XLogP6.42
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate
CID 165377990
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
4-amino-1-(4-tert-butylphenoxy)butan-2-ol
CID 112500941
methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
CID 125470030
ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate
CID 129404710
1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
CID 140533056
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
[3-(4-tert-butylphenoxy)-2-(1-hydroxy-2-methylpropoxy)propyl] 2-methylpropanoate;propan-2-yl 3-(1-hydroxy-2-methylpropoxy)-4-(4-methylphenoxy)butanoate
CID 91429993
1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
CID 159135741
1-(4-tert-butylphenyl)-2-(4-methylphenoxy)ethanamine
CID 43106889
(2R)-2-[[2-hydroxy-3-(4-methylphenoxy)propyl]-methylamino]propanamide
CID 110027696

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate?
The IUPAC name of [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate (CID 167536097) is [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate.
What is the SMILES notation for [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate?
The canonical SMILES for [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate is CC(C)CCC(=O)OCC(O)COc1ccc(C(C)(C)C)cc1.Cc1ccc(OCC(O)COC(=O)CCC(C)C)cc1.
What is the InChIKey of [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate?
The InChIKey is AOVYRKXZDSTJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4.C16H24O4/c1-14(2)6-11-18(21)23-13-16(20)12-22-17-9-7-15(8-10-17)19(3,4)5;1-12(2)4-9-16(18)20-11-14(17)10-19-15-7-5-13(3)6-8-15/h7-10,14,16,20H,6,11-13H2,1-5H3;5-8,12,14,17H,4,9-11H2,1-3H3.
What are the key properties of [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate?
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate has a molecular weight of 602.81 g/mol, XLogP of 6.42, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate is sourced from PubChem (CID 167536097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).