5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one

C12H20O3 — CID 89308065

IUPAC5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCC1COC(C)(CC)O1
InChIInChI=1S/C12H20O3/c1-5-12(4)14-8-10(15-12)6-7-11(13)9(2)3/h10H,2,5-8H2,1,3-4H3
InChIKeyLJHNUKIMSNITRA-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds5

About 5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one

5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one (PubChem CID 89308065) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one
PubChem CID89308065
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCC1COC(C)(CC)O1
InChIInChI=1S/C12H20O3/c1-5-12(4)14-8-10(15-12)6-7-11(13)9(2)3/h10H,2,5-8H2,1,3-4H3
InChIKeyLJHNUKIMSNITRA-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one?
The IUPAC name of 5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one (CID 89308065) is 5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one?
The canonical SMILES for 5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one is C=C(C)C(=O)CCC1COC(C)(CC)O1.
What is the InChIKey of 5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one?
The InChIKey is LJHNUKIMSNITRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-12(4)14-8-10(15-12)6-7-11(13)9(2)3/h10H,2,5-8H2,1,3-4H3.
What are the key properties of 5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one?
5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one has a molecular weight of 212.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methylpent-1-en-3-one is sourced from PubChem (CID 89308065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).