5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one

C12H18O4 — CID 10632993

IUPAC5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESC=C(C)C(O)CC1=C(C)OC(C)(C)OC1=O
InChIInChI=1S/C12H18O4/c1-7(2)10(13)6-9-8(3)15-12(4,5)16-11(9)14/h10,13H,1,6H2,2-5H3
InChIKeySMZLZHJEOAXQHA-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.90
Rot. Bonds3

About 5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one

5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 10632993) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID10632993
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESC=C(C)C(O)CC1=C(C)OC(C)(C)OC1=O
InChIInChI=1S/C12H18O4/c1-7(2)10(13)6-9-8(3)15-12(4,5)16-11(9)14/h10,13H,1,6H2,2-5H3
InChIKeySMZLZHJEOAXQHA-UHFFFAOYSA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one (CID 10632993) is 5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one is C=C(C)C(O)CC1=C(C)OC(C)(C)OC1=O.
What is the InChIKey of 5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is SMZLZHJEOAXQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7(2)10(13)6-9-8(3)15-12(4,5)16-11(9)14/h10,13H,1,6H2,2-5H3.
What are the key properties of 5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 226.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-3-methylbut-3-enyl)-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 10632993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).