2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one

C15H24O3 — CID 10729500

IUPAC2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one
SMILESC=CCCCCC1=CC(=O)OC(C)(C(C)(C)C)O1
InChIInChI=1S/C15H24O3/c1-6-7-8-9-10-12-11-13(16)18-15(5,17-12)14(2,3)4/h6,11H,1,7-10H2,2-5H3
InChIKeyNGIPVUSRNJEXNB-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.95
Rot. Bonds5

About 2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one

2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one (PubChem CID 10729500) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one
PubChem CID10729500
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one
SMILESC=CCCCCC1=CC(=O)OC(C)(C(C)(C)C)O1
InChIInChI=1S/C15H24O3/c1-6-7-8-9-10-12-11-13(16)18-15(5,17-12)14(2,3)4/h6,11H,1,7-10H2,2-5H3
InChIKeyNGIPVUSRNJEXNB-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one?
The IUPAC name of 2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one (CID 10729500) is 2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one?
The canonical SMILES for 2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one is C=CCCCCC1=CC(=O)OC(C)(C(C)(C)C)O1.
What is the InChIKey of 2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one?
The InChIKey is NGIPVUSRNJEXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-7-8-9-10-12-11-13(16)18-15(5,17-12)14(2,3)4/h6,11H,1,7-10H2,2-5H3.
What are the key properties of 2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one?
2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one has a molecular weight of 252.35 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one is sourced from PubChem (CID 10729500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).