3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one

C13H24O5 — CID 22473551

IUPAC3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one
SMILESCCOC(CC(=O)C1(C)COC(C)(C)O1)OCC
InChIInChI=1S/C13H24O5/c1-6-15-11(16-7-2)8-10(14)13(5)9-17-12(3,4)18-13/h11H,6-9H2,1-5H3
InChIKeyDMBPNYQDBJWENC-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.89
Rot. Bonds7

About 3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one

3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one (PubChem CID 22473551) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one.

Molecular Properties

Compound Name3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one
PubChem CID22473551
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one
SMILESCCOC(CC(=O)C1(C)COC(C)(C)O1)OCC
InChIInChI=1S/C13H24O5/c1-6-15-11(16-7-2)8-10(14)13(5)9-17-12(3,4)18-13/h11H,6-9H2,1-5H3
InChIKeyDMBPNYQDBJWENC-UHFFFAOYSA-N
XLogP1.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one?
The IUPAC name of 3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one (CID 22473551) is 3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one.
What is the SMILES notation for 3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one?
The canonical SMILES for 3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one is CCOC(CC(=O)C1(C)COC(C)(C)O1)OCC.
What is the InChIKey of 3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one?
The InChIKey is DMBPNYQDBJWENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-6-15-11(16-7-2)8-10(14)13(5)9-17-12(3,4)18-13/h11H,6-9H2,1-5H3.
What are the key properties of 3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one?
3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one has a molecular weight of 260.33 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-one is sourced from PubChem (CID 22473551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).