2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde

C12H16O5 — CID 175157042

IUPAC2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde
SMILESCC1(C)OCC(C(=O)C2CC2)C(C(=O)C=O)O1
InChIInChI=1S/C12H16O5/c1-12(2)16-6-8(10(15)7-3-4-7)11(17-12)9(14)5-13/h5,7-8,11H,3-4,6H2,1-2H3
InChIKeyFVLZBHUPDTXMIP-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.50
Rot. Bonds4

About 2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde

2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde (PubChem CID 175157042) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde
PubChem CID175157042
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde
SMILESCC1(C)OCC(C(=O)C2CC2)C(C(=O)C=O)O1
InChIInChI=1S/C12H16O5/c1-12(2)16-6-8(10(15)7-3-4-7)11(17-12)9(14)5-13/h5,7-8,11H,3-4,6H2,1-2H3
InChIKeyFVLZBHUPDTXMIP-UHFFFAOYSA-N
XLogP0.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde (CID 175157042) is 2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde is CC1(C)OCC(C(=O)C2CC2)C(C(=O)C=O)O1.
What is the InChIKey of 2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde?
The InChIKey is FVLZBHUPDTXMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-12(2)16-6-8(10(15)7-3-4-7)11(17-12)9(14)5-13/h5,7-8,11H,3-4,6H2,1-2H3.
What are the key properties of 2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde?
2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde has a molecular weight of 240.25 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropanecarbonyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175157042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).