5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one

C10H16O4 — CID 102339797

IUPAC5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCCCC1=C(O)OC(C)(C)OC1=O
InChIInChI=1S/C10H16O4/c1-4-5-6-7-8(11)13-10(2,3)14-9(7)12/h11H,4-6H2,1-3H3
InChIKeyNQMSERSPMPGUMD-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.26
Rot. Bonds3

About 5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one

5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 102339797) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID102339797
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCCCC1=C(O)OC(C)(C)OC1=O
InChIInChI=1S/C10H16O4/c1-4-5-6-7-8(11)13-10(2,3)14-9(7)12/h11H,4-6H2,1-3H3
InChIKeyNQMSERSPMPGUMD-UHFFFAOYSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one (CID 102339797) is 5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one is CCCCC1=C(O)OC(C)(C)OC1=O.
What is the InChIKey of 5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is NQMSERSPMPGUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-5-6-7-8(11)13-10(2,3)14-9(7)12/h11H,4-6H2,1-3H3.
What are the key properties of 5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 200.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 102339797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).