[3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate

C14H20O5 — CID 175389257

IUPAC[3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC(O)(O)c1ccccc1O
InChIInChI=1S/C14H20O5/c1-13(2,3)12(16)19-9-8-14(17,18)10-6-4-5-7-11(10)15/h4-7,15,17-18H,8-9H2,1-3H3
InChIKeyIFLKKPLJFSKPHD-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.51
Rot. Bonds4

About [3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate

[3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 175389257) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate
PubChem CID175389257
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC(O)(O)c1ccccc1O
InChIInChI=1S/C14H20O5/c1-13(2,3)12(16)19-9-8-14(17,18)10-6-4-5-7-11(10)15/h4-7,15,17-18H,8-9H2,1-3H3
InChIKeyIFLKKPLJFSKPHD-UHFFFAOYSA-N
XLogP1.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(5-hydroxynaphthalen-1-yl)ethyl 2,2-dimethylpropanoate
CID 126487548
3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306
3,3,3-trichloropropyl 2,2-dimethylpropanoate
CID 173447472
methyl 2,2-dihydroxy-2-(2-hydroxyphenyl)acetate
CID 141029316
[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 102335909
butyl 2-(2-hydroxyphenyl)-2-methylhexanoate;octadecanoic acid
CID 175494515
(3-hydroxynaphthalen-2-yl)methyl 2,2-dimethylpropanoate
CID 11276917
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
2,4-bis(2-hydroxyphenyl)-2,4-dimethylpentan-3-one
CID 141323363
[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate
CID 118379236
[2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 165346081
ethyl 2-hydroxy-2-(2-hydroxy-5-methylphenyl)propanoate
CID 13307804

Frequently Asked Questions

What is the IUPAC name of [3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate (CID 175389257) is [3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC(O)(O)c1ccccc1O.
What is the InChIKey of [3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate?
The InChIKey is IFLKKPLJFSKPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-13(2,3)12(16)19-9-8-14(17,18)10-6-4-5-7-11(10)15/h4-7,15,17-18H,8-9H2,1-3H3.
What are the key properties of [3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate?
[3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 268.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dihydroxy-3-(2-hydroxyphenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175389257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).