5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one

C9H14O3 — CID 118000166

IUPAC5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one
SMILESC=C(CC)C1(C)COC(=O)OC1
InChIInChI=1S/C9H14O3/c1-4-7(2)9(3)5-11-8(10)12-6-9/h2,4-6H2,1,3H3
InChIKeyZERZBLOLTUBAOM-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.13
Rot. Bonds2

About 5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one

5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one (PubChem CID 118000166) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one
PubChem CID118000166
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one
SMILESC=C(CC)C1(C)COC(=O)OC1
InChIInChI=1S/C9H14O3/c1-4-7(2)9(3)5-11-8(10)12-6-9/h2,4-6H2,1,3H3
InChIKeyZERZBLOLTUBAOM-UHFFFAOYSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one?
The IUPAC name of 5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one (CID 118000166) is 5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one.
What is the SMILES notation for 5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one?
The canonical SMILES for 5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one is C=C(CC)C1(C)COC(=O)OC1.
What is the InChIKey of 5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one?
The InChIKey is ZERZBLOLTUBAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7(2)9(3)5-11-8(10)12-6-9/h2,4-6H2,1,3H3.
What are the key properties of 5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one?
5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one has a molecular weight of 170.21 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-en-2-yl-5-methyl-1,3-dioxan-2-one is sourced from PubChem (CID 118000166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).