2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate

C14H20O4 — CID 16719754

IUPAC2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate
SMILESCC(C)(C)COC(=O)CCc1ccc(O)cc1O
InChIInChI=1S/C14H20O4/c1-14(2,3)9-18-13(17)7-5-10-4-6-11(15)8-12(10)16/h4,6,8,15-16H,5,7,9H2,1-3H3
InChIKeyBTKLIJRXYKDUFV-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.62
Rot. Bonds4

About 2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate

2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate (PubChem CID 16719754) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate
PubChem CID16719754
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate
SMILESCC(C)(C)COC(=O)CCc1ccc(O)cc1O
InChIInChI=1S/C14H20O4/c1-14(2,3)9-18-13(17)7-5-10-4-6-11(15)8-12(10)16/h4,6,8,15-16H,5,7,9H2,1-3H3
InChIKeyBTKLIJRXYKDUFV-UHFFFAOYSA-N
XLogP2.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate?
The IUPAC name of 2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate (CID 16719754) is 2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for 2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate?
The canonical SMILES for 2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate is CC(C)(C)COC(=O)CCc1ccc(O)cc1O.
What is the InChIKey of 2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate?
The InChIKey is BTKLIJRXYKDUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,3)9-18-13(17)7-5-10-4-6-11(15)8-12(10)16/h4,6,8,15-16H,5,7,9H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate?
2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate has a molecular weight of 252.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-(2,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 16719754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).