N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C10H17NO4 — CID 65114401

IUPACN-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCC(C)(O)CNC(=O)C1=COCCO1
InChIInChI=1S/C10H17NO4/c1-3-10(2,13)7-11-9(12)8-6-14-4-5-15-8/h6,13H,3-5,7H2,1-2H3,(H,11,12)
InChIKeySBMLYXXWNTYNOE-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.15
Rot. Bonds4

About N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 65114401) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID65114401
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC NameN-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCC(C)(O)CNC(=O)C1=COCCO1
InChIInChI=1S/C10H17NO4/c1-3-10(2,13)7-11-9(12)8-6-14-4-5-15-8/h6,13H,3-5,7H2,1-2H3,(H,11,12)
InChIKeySBMLYXXWNTYNOE-UHFFFAOYSA-N
XLogP0.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 65114401) is N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is CCC(C)(O)CNC(=O)C1=COCCO1.
What is the InChIKey of N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is SBMLYXXWNTYNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-10(2,13)7-11-9(12)8-6-14-4-5-15-8/h6,13H,3-5,7H2,1-2H3,(H,11,12).
What are the key properties of N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 215.25 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 65114401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).