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

C12H21NO4 — CID 66179126

IUPACN-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC(C)CC(C)(O)CNC(=O)C1=COCCO1
InChIInChI=1S/C12H21NO4/c1-9(2)6-12(3,15)8-13-11(14)10-7-16-4-5-17-10/h7,9,15H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyWZTZSLBTHMXKKC-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.79
Rot. Bonds5

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

N-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 66179126) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is N-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID66179126
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC NameN-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC(C)CC(C)(O)CNC(=O)C1=COCCO1
InChIInChI=1S/C12H21NO4/c1-9(2)6-12(3,15)8-13-11(14)10-7-16-4-5-17-10/h7,9,15H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyWZTZSLBTHMXKKC-UHFFFAOYSA-N
XLogP0.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 66179126) is N-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is CC(C)CC(C)(O)CNC(=O)C1=COCCO1.
What is the InChIKey of N-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is WZTZSLBTHMXKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-9(2)6-12(3,15)8-13-11(14)10-7-16-4-5-17-10/h7,9,15H,4-6,8H2,1-3H3,(H,13,14).
What are the key properties of N-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 243.30 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,4-dimethylpentyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 66179126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).