1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine

C25H38N2O6 — CID 167574415

IUPAC1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine
SMILESCCOC(OCC)C(=O)Cc1ccncc1.CCOC(OCC)C(C)=O.Cc1ccncc1
InChIInChI=1S/C12H17NO3.C7H14O3.C6H7N/c1-3-15-12(16-4-2)11(14)9-10-5-7-13-8-6-10;1-4-9-7(6(3)8)10-5-2;1-6-2-4-7-5-3-6/h5-8,12H,3-4,9H2,1-2H3;7H,4-5H2,1-3H3;2-5H,1H3
InChIKeyGIFCFJWXOLFTCP-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.96
Rot. Bonds12

About 1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine

1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine (PubChem CID 167574415) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine.

Molecular Properties

Compound Name1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine
PubChem CID167574415
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine
SMILESCCOC(OCC)C(=O)Cc1ccncc1.CCOC(OCC)C(C)=O.Cc1ccncc1
InChIInChI=1S/C12H17NO3.C7H14O3.C6H7N/c1-3-15-12(16-4-2)11(14)9-10-5-7-13-8-6-10;1-4-9-7(6(3)8)10-5-2;1-6-2-4-7-5-3-6/h5-8,12H,3-4,9H2,1-2H3;7H,4-5H2,1-3H3;2-5H,1H3
InChIKeyGIFCFJWXOLFTCP-UHFFFAOYSA-N
XLogP3.96
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine?
The IUPAC name of 1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine (CID 167574415) is 1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine.
What is the SMILES notation for 1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine?
The canonical SMILES for 1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine is CCOC(OCC)C(=O)Cc1ccncc1.CCOC(OCC)C(C)=O.Cc1ccncc1.
What is the InChIKey of 1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine?
The InChIKey is GIFCFJWXOLFTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.C7H14O3.C6H7N/c1-3-15-12(16-4-2)11(14)9-10-5-7-13-8-6-10;1-4-9-7(6(3)8)10-5-2;1-6-2-4-7-5-3-6/h5-8,12H,3-4,9H2,1-2H3;7H,4-5H2,1-3H3;2-5H,1H3.
What are the key properties of 1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine?
1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine has a molecular weight of 462.59 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine is sourced from PubChem (CID 167574415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).