[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate

C22H34O6 — CID 170257733

IUPAC[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(O)COC(=O)c1ccc(O)cc1)C(C)(C)C
InChIInChI=1S/C22H34O6/c1-20(2,3)14-22(7,21(4,5)6)19(26)28-13-17(24)12-27-18(25)15-8-10-16(23)11-9-15/h8-11,17,23-24H,12-14H2,1-7H3
InChIKeyHHRFDTLBFSPDNJ-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.94
Rot. Bonds7

About [3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate

[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate (PubChem CID 170257733) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate
PubChem CID170257733
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(O)COC(=O)c1ccc(O)cc1)C(C)(C)C
InChIInChI=1S/C22H34O6/c1-20(2,3)14-22(7,21(4,5)6)19(26)28-13-17(24)12-27-18(25)15-8-10-16(23)11-9-15/h8-11,17,23-24H,12-14H2,1-7H3
InChIKeyHHRFDTLBFSPDNJ-UHFFFAOYSA-N
XLogP3.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate with MolForge

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Related Compounds

2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 121290246
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
[2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate
CID 173499285
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid
CID 122576955
[2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate
CID 163763196
[3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate
CID 170198676
ethyl 4-hydroxybenzoate;propane-1,2,3-triol
CID 158935793
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942

Frequently Asked Questions

What is the IUPAC name of [3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate?
The IUPAC name of [3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate (CID 170257733) is [3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate.
What is the SMILES notation for [3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate?
The canonical SMILES for [3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate is CC(C)(C)CC(C)(C(=O)OCC(O)COC(=O)c1ccc(O)cc1)C(C)(C)C.
What is the InChIKey of [3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate?
The InChIKey is HHRFDTLBFSPDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-20(2,3)14-22(7,21(4,5)6)19(26)28-13-17(24)12-27-18(25)15-8-10-16(23)11-9-15/h8-11,17,23-24H,12-14H2,1-7H3.
What are the key properties of [3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate?
[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate has a molecular weight of 394.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate is sourced from PubChem (CID 170257733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).