(6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde

C9H12O4 — CID 143149524

IUPAC(6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)O/C(=C/C=O)CC(C=O)O1
InChIInChI=1S/C9H12O4/c1-9(2)12-7(3-4-10)5-8(6-11)13-9/h3-4,6,8H,5H2,1-2H3/b7-3+
InChIKeyMYUIUJDKQPIWGF-XVNBXDOJSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds2

About (6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde

(6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde (PubChem CID 143149524) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde
PubChem CID143149524
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)O/C(=C/C=O)CC(C=O)O1
InChIInChI=1S/C9H12O4/c1-9(2)12-7(3-4-10)5-8(6-11)13-9/h3-4,6,8H,5H2,1-2H3/b7-3+
InChIKeyMYUIUJDKQPIWGF-XVNBXDOJSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate
CID 163681235

Frequently Asked Questions

What is the IUPAC name of (6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde (CID 143149524) is (6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde is CC1(C)O/C(=C/C=O)CC(C=O)O1.
What is the InChIKey of (6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde?
The InChIKey is MYUIUJDKQPIWGF-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(2)12-7(3-4-10)5-8(6-11)13-9/h3-4,6,8H,5H2,1-2H3/b7-3+.
What are the key properties of (6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde?
(6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 143149524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).