2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one

C8H10O3 — CID 163588143

IUPAC2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one
SMILESC=C1OC(CC)OC(=O)C1=C
InChIInChI=1S/C8H10O3/c1-4-7-10-6(3)5(2)8(9)11-7/h7H,2-4H2,1H3
InChIKeyGNFYBGHPINGLNJ-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.37
Rot. Bonds1

About 2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one

2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one (PubChem CID 163588143) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one.

Molecular Properties

Compound Name2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one
PubChem CID163588143
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one
SMILESC=C1OC(CC)OC(=O)C1=C
InChIInChI=1S/C8H10O3/c1-4-7-10-6(3)5(2)8(9)11-7/h7H,2-4H2,1H3
InChIKeyGNFYBGHPINGLNJ-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.37
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 2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one?
The IUPAC name of 2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one (CID 163588143) is 2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one.
What is the SMILES notation for 2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one?
The canonical SMILES for 2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one is C=C1OC(CC)OC(=O)C1=C.
What is the InChIKey of 2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one?
The InChIKey is GNFYBGHPINGLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-7-10-6(3)5(2)8(9)11-7/h7H,2-4H2,1H3.
What are the key properties of 2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one?
2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one has a molecular weight of 154.16 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,6-dimethylidene-1,3-dioxan-4-one is sourced from PubChem (CID 163588143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).