5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one

C10H16O4 — CID 19096637

IUPAC5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC(O)CCC1=COC(C)(C)OC1=O
InChIInChI=1S/C10H16O4/c1-7(11)4-5-8-6-13-10(2,3)14-9(8)12/h6-7,11H,4-5H2,1-3H3
InChIKeyYULRKGMRFFTNQI-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.34
Rot. Bonds3

About 5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one

5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 19096637) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID19096637
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC(O)CCC1=COC(C)(C)OC1=O
InChIInChI=1S/C10H16O4/c1-7(11)4-5-8-6-13-10(2,3)14-9(8)12/h6-7,11H,4-5H2,1-3H3
InChIKeyYULRKGMRFFTNQI-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one (CID 19096637) is 5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one is CC(O)CCC1=COC(C)(C)OC1=O.
What is the InChIKey of 5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is YULRKGMRFFTNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(11)4-5-8-6-13-10(2,3)14-9(8)12/h6-7,11H,4-5H2,1-3H3.
What are the key properties of 5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one?
5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 200.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxybutyl)-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 19096637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).