6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one

C10H14O3 — CID 11506561

IUPAC6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one
SMILESC=CCCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C10H14O3/c1-4-5-6-8-7-9(11)13-10(2,3)12-8/h4,7H,1,5-6H2,2-3H3
InChIKeyUHYXHBZAJPXHCR-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.15
Rot. Bonds3

About 6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one

6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 11506561) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID11506561
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one
SMILESC=CCCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C10H14O3/c1-4-5-6-8-7-9(11)13-10(2,3)12-8/h4,7H,1,5-6H2,2-3H3
InChIKeyUHYXHBZAJPXHCR-UHFFFAOYSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one
CID 102264383
2,2-dimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
CID 134966591
6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11402205
6-(2-ethenoxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 10978671
(6R,8R,11S)-2-but-3-enyl-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 10564569
6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 24864800
6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 6710162
6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10421304
4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal
CID 14559544
6-(2-cyclohexyl-2-oxoethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 11459407
6-[(2R)-2-hydroxy-2-(3-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 102218337
methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 57380037

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one (CID 11506561) is 6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one is C=CCCC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is UHYXHBZAJPXHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-5-6-8-7-9(11)13-10(2,3)12-8/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one?
6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 182.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 11506561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).