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

C14H22O3 — CID 10490124

IUPAC2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one
SMILESC=CCCCC1=CC(=O)OC(C)(C(C)(C)C)O1
InChIInChI=1S/C14H22O3/c1-6-7-8-9-11-10-12(15)17-14(5,16-11)13(2,3)4/h6,10H,1,7-9H2,2-5H3
InChIKeyVZIDVPMZOJIIJO-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.56
Rot. Bonds4

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

2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one (PubChem CID 10490124) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one
PubChem CID10490124
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one
SMILESC=CCCCC1=CC(=O)OC(C)(C(C)(C)C)O1
InChIInChI=1S/C14H22O3/c1-6-7-8-9-11-10-12(15)17-14(5,16-11)13(2,3)4/h6,10H,1,7-9H2,2-5H3
InChIKeyVZIDVPMZOJIIJO-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.56
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-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one?
The IUPAC name of 2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one (CID 10490124) is 2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one?
The canonical SMILES for 2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one is C=CCCCC1=CC(=O)OC(C)(C(C)(C)C)O1.
What is the InChIKey of 2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one?
The InChIKey is VZIDVPMZOJIIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-6-7-8-9-11-10-12(15)17-14(5,16-11)13(2,3)4/h6,10H,1,7-9H2,2-5H3.
What are the key properties of 2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one?
2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one has a molecular weight of 238.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one is sourced from PubChem (CID 10490124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).