1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one

C11H18O3 — CID 12581633

IUPAC1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one
SMILESC=CC(=O)CC1(CC)OC(C)C(C)O1
InChIInChI=1S/C11H18O3/c1-5-10(12)7-11(6-2)13-8(3)9(4)14-11/h5,8-9H,1,6-7H2,2-4H3
InChIKeyJKBZMCCAPOBQGC-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds4

About 1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one

1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one (PubChem CID 12581633) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one
PubChem CID12581633
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one
SMILESC=CC(=O)CC1(CC)OC(C)C(C)O1
InChIInChI=1S/C11H18O3/c1-5-10(12)7-11(6-2)13-8(3)9(4)14-11/h5,8-9H,1,6-7H2,2-4H3
InChIKeyJKBZMCCAPOBQGC-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
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 1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one?
The IUPAC name of 1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one (CID 12581633) is 1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one.
What is the SMILES notation for 1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one?
The canonical SMILES for 1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one is C=CC(=O)CC1(CC)OC(C)C(C)O1.
What is the InChIKey of 1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one?
The InChIKey is JKBZMCCAPOBQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-10(12)7-11(6-2)13-8(3)9(4)14-11/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of 1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one?
1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one has a molecular weight of 198.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)but-3-en-2-one is sourced from PubChem (CID 12581633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).