[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate

C18H28O6 — CID 141353760

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C(=O)OCC(CO)(CO)CO)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O6/c1-12(16(23)24-11-18(8-19,9-20)10-21)13-5-6-15(22)14(7-13)17(2,3)4/h5-7,12,19-22H,8-11H2,1-4H3
InChIKeyNTRSQNDMUOPOMM-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.30
Rot. Bonds7

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 141353760) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
PubChem CID141353760
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C(=O)OCC(CO)(CO)CO)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O6/c1-12(16(23)24-11-18(8-19,9-20)10-21)13-5-6-15(22)14(7-13)17(2,3)4/h5-7,12,19-22H,8-11H2,1-4H3
InChIKeyNTRSQNDMUOPOMM-UHFFFAOYSA-N
XLogP1.30
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate
CID 175890281
2-tert-butyl-4-propan-2-ylphenol
CID 24240
N'-acetyl-2-(3-tert-butyl-4-hydroxyphenyl)propanehydrazide
CID 57160319
1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872892
4-(4-aminobutan-2-yloxy)-2-tert-butylphenol
CID 54454280
[3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 171477753
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
heptyl 2-(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 87147637
[3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate
CID 58152767
bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite
CID 159990326

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate (CID 141353760) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate is CC(C(=O)OCC(CO)(CO)CO)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is NTRSQNDMUOPOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-12(16(23)24-11-18(8-19,9-20)10-21)13-5-6-15(22)14(7-13)17(2,3)4/h5-7,12,19-22H,8-11H2,1-4H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 340.42 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 141353760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).