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

C10H14O3 — CID 123388125

IUPAC2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one
SMILESC=C1OC(CC)(CC)OC(=O)C1=C
InChIInChI=1S/C10H14O3/c1-5-10(6-2)12-8(4)7(3)9(11)13-10/h3-6H2,1-2H3
InChIKeyKNXIWAQWZXAHAJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.15
Rot. Bonds2

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

2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one (PubChem CID 123388125) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one.

Molecular Properties

Compound Name2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one
PubChem CID123388125
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one
SMILESC=C1OC(CC)(CC)OC(=O)C1=C
InChIInChI=1S/C10H14O3/c1-5-10(6-2)12-8(4)7(3)9(11)13-10/h3-6H2,1-2H3
InChIKeyKNXIWAQWZXAHAJ-UHFFFAOYSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.15
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 2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one?
The IUPAC name of 2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one (CID 123388125) is 2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one.
What is the SMILES notation for 2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one?
The canonical SMILES for 2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one is C=C1OC(CC)(CC)OC(=O)C1=C.
What is the InChIKey of 2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one?
The InChIKey is KNXIWAQWZXAHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-10(6-2)12-8(4)7(3)9(11)13-10/h3-6H2,1-2H3.
What are the key properties of 2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one?
2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one has a molecular weight of 182.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-5,6-dimethylidene-1,3-dioxan-4-one is sourced from PubChem (CID 123388125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).