4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one

C15H24O3 — CID 564361

IUPAC4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one
SMILESC=CCCC12CCCC1OC(C(C)(C)C)OC2=O
InChIInChI=1S/C15H24O3/c1-5-6-9-15-10-7-8-11(15)17-13(14(2,3)4)18-12(15)16/h5,11,13H,1,6-10H2,2-4H3
InChIKeyHLGXRERPZXFBNW-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.44
Rot. Bonds3

About 4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one

4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one (PubChem CID 564361) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one.

Molecular Properties

Compound Name4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one
PubChem CID564361
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one
SMILESC=CCCC12CCCC1OC(C(C)(C)C)OC2=O
InChIInChI=1S/C15H24O3/c1-5-6-9-15-10-7-8-11(15)17-13(14(2,3)4)18-12(15)16/h5,11,13H,1,6-10H2,2-4H3
InChIKeyHLGXRERPZXFBNW-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one with MolForge

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Related Compounds

2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one
CID 5370992
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787
(1R,5R)-5-hex-5-enylbicyclo[3.2.0]heptan-6-one
CID 11321466
1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclopentyl]ethanone
CID 102051003
(2R,3R,4R,6R)-6-tert-butyl-2,4-dimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362395
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
CID 141236108
2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
CID 550947
(1R,5S,9R)-9-ethenyl-6-oxa-8-azatricyclo[6.4.0.01,5]dodecan-7-one
CID 11218018
(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362390
2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid
CID 79428476
(3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 119011339

Frequently Asked Questions

What is the IUPAC name of 4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one?
The IUPAC name of 4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one (CID 564361) is 4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one.
What is the SMILES notation for 4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one?
The canonical SMILES for 4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one is C=CCCC12CCCC1OC(C(C)(C)C)OC2=O.
What is the InChIKey of 4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one?
The InChIKey is HLGXRERPZXFBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-6-9-15-10-7-8-11(15)17-13(14(2,3)4)18-12(15)16/h5,11,13H,1,6-10H2,2-4H3.
What are the key properties of 4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one?
4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one has a molecular weight of 252.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-but-3-enyl-2-tert-butyl-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one is sourced from PubChem (CID 564361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).