3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal

C9H10O6 — CID 142275191

IUPAC3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal
SMILESCC1(C)OC(=O)C(C(=O)CC=O)C(=O)O1
InChIInChI=1S/C9H10O6/c1-9(2)14-7(12)6(8(13)15-9)5(11)3-4-10/h4,6H,3H2,1-2H3
InChIKeySGNLVPWDOUVIKX-UHFFFAOYSA-N
MW214.17 g/mol
LogP-0.40
Rot. Bonds3

About 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal

3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal (PubChem CID 142275191) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal.

Molecular Properties

Compound Name3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal
PubChem CID142275191
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal
SMILESCC1(C)OC(=O)C(C(=O)CC=O)C(=O)O1
InChIInChI=1S/C9H10O6/c1-9(2)14-7(12)6(8(13)15-9)5(11)3-4-10/h4,6H,3H2,1-2H3
InChIKeySGNLVPWDOUVIKX-UHFFFAOYSA-N
XLogP-0.40
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57444524
4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde
CID 59067231
12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid
CID 11089588
2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione
CID 100935593
5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 175977222
2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione
CID 123971368
5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 21354749
tert-butyl N-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-methyl-4-oxobutan-2-yl]carbamate
CID 135155413
5-[2-(3-methoxyphenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 23402799
ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
CID 71344322
2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione
CID 123723200
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal?
The IUPAC name of 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal (CID 142275191) is 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal.
What is the SMILES notation for 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal?
The canonical SMILES for 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal is CC1(C)OC(=O)C(C(=O)CC=O)C(=O)O1.
What is the InChIKey of 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal?
The InChIKey is SGNLVPWDOUVIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6/c1-9(2)14-7(12)6(8(13)15-9)5(11)3-4-10/h4,6H,3H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal?
3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal has a molecular weight of 214.17 g/mol, XLogP of -0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal is sourced from PubChem (CID 142275191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).