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

C14H20O6 — CID 175890281

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate
SMILESCC(C(=O)OCC(CO)(CO)CO)c1ccccc1O
InChIInChI=1S/C14H20O6/c1-10(11-4-2-3-5-12(11)18)13(19)20-9-14(6-15,7-16)8-17/h2-5,10,15-18H,6-9H2,1H3
InChIKeyXJNKHILYDLRYBW-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.00
Rot. Bonds7

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

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate (PubChem CID 175890281) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate
PubChem CID175890281
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate
SMILESCC(C(=O)OCC(CO)(CO)CO)c1ccccc1O
InChIInChI=1S/C14H20O6/c1-10(11-4-2-3-5-12(11)18)13(19)20-9-14(6-15,7-16)8-17/h2-5,10,15-18H,6-9H2,1H3
InChIKeyXJNKHILYDLRYBW-UHFFFAOYSA-N
XLogP0.00
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 141353760
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate
CID 139632726
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
2,8-bis(2-hydroxyphenyl)nonan-5-one
CID 150620616
2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride
CID 171200975
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
2-(1-amino-3-hydroxypropyl)phenol;hydrochloride
CID 170874374
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]phenol;hydrochloride
CID 171246640
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 158265907
2-(1-aminopropan-2-yl)phenol
CID 3028046

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate (CID 175890281) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate is CC(C(=O)OCC(CO)(CO)CO)c1ccccc1O.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate?
The InChIKey is XJNKHILYDLRYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-10(11-4-2-3-5-12(11)18)13(19)20-9-14(6-15,7-16)8-17/h2-5,10,15-18H,6-9H2,1H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate has a molecular weight of 284.31 g/mol, XLogP of 0.00, 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-(2-hydroxyphenyl)propanoate is sourced from PubChem (CID 175890281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).