6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one

C12H20O3 — CID 14588440

IUPAC6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one
SMILESC=CC(=O)CCCC1OCC(C)(C)CO1
InChIInChI=1S/C12H20O3/c1-4-10(13)6-5-7-11-14-8-12(2,3)9-15-11/h4,11H,1,5-9H2,2-3H3
InChIKeyFGWAAIRORWFXDK-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds5

About 6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one

6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one (PubChem CID 14588440) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one.

Molecular Properties

Compound Name6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one
PubChem CID14588440
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one
SMILESC=CC(=O)CCCC1OCC(C)(C)CO1
InChIInChI=1S/C12H20O3/c1-4-10(13)6-5-7-11-14-8-12(2,3)9-15-11/h4,11H,1,5-9H2,2-3H3
InChIKeyFGWAAIRORWFXDK-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one?
The IUPAC name of 6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one (CID 14588440) is 6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one.
What is the SMILES notation for 6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one?
The canonical SMILES for 6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one is C=CC(=O)CCCC1OCC(C)(C)CO1.
What is the InChIKey of 6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one?
The InChIKey is FGWAAIRORWFXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-10(13)6-5-7-11-14-8-12(2,3)9-15-11/h4,11H,1,5-9H2,2-3H3.
What are the key properties of 6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one?
6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one has a molecular weight of 212.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,5-dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one is sourced from PubChem (CID 14588440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).