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

C11H16O3 — CID 102264383

IUPAC2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one
SMILESC=CCCCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H16O3/c1-4-5-6-7-9-8-10(12)14-11(2,3)13-9/h4,8H,1,5-7H2,2-3H3
InChIKeyKEWJYVCENXMEOM-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.54
Rot. Bonds4

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

2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one (PubChem CID 102264383) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one
PubChem CID102264383
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one
SMILESC=CCCCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H16O3/c1-4-5-6-7-9-8-10(12)14-11(2,3)13-9/h4,8H,1,5-7H2,2-3H3
InChIKeyKEWJYVCENXMEOM-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.54
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 2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one (CID 102264383) is 2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one is C=CCCCC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one?
The InChIKey is KEWJYVCENXMEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-5-6-7-9-8-10(12)14-11(2,3)13-9/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one?
2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one has a molecular weight of 196.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one is sourced from PubChem (CID 102264383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).