6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one

C11H16O3 — CID 15038614

IUPAC6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one
SMILESC=CCC(C)(C)C1OC(=O)C=C(C)O1
InChIInChI=1S/C11H16O3/c1-5-6-11(3,4)10-13-8(2)7-9(12)14-10/h5,7,10H,1,6H2,2-4H3
InChIKeySANOOQDXHTYEJT-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.39
Rot. Bonds3

About 6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one

6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one (PubChem CID 15038614) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one
PubChem CID15038614
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one
SMILESC=CCC(C)(C)C1OC(=O)C=C(C)O1
InChIInChI=1S/C11H16O3/c1-5-6-11(3,4)10-13-8(2)7-9(12)14-10/h5,7,10H,1,6H2,2-4H3
InChIKeySANOOQDXHTYEJT-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one?
The IUPAC name of 6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one (CID 15038614) is 6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one.
What is the SMILES notation for 6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one?
The canonical SMILES for 6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one is C=CCC(C)(C)C1OC(=O)C=C(C)O1.
What is the InChIKey of 6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one?
The InChIKey is SANOOQDXHTYEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-6-11(3,4)10-13-8(2)7-9(12)14-10/h5,7,10H,1,6H2,2-4H3.
What are the key properties of 6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one?
6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one has a molecular weight of 196.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one is sourced from PubChem (CID 15038614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).