2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one

C12H25NO3 — CID 142009869

IUPAC2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one
SMILESCCOCC=O.CNCCCCCC(C)=O
InChIInChI=1S/C8H17NO.C4H8O2/c1-8(10)6-4-3-5-7-9-2;1-2-6-4-3-5/h9H,3-7H2,1-2H3;3H,2,4H2,1H3
InChIKeyUYOVLRGGESXZMZ-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.58
Rot. Bonds9

About 2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one

2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one (PubChem CID 142009869) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one.

Molecular Properties

Compound Name2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one
PubChem CID142009869
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one
SMILESCCOCC=O.CNCCCCCC(C)=O
InChIInChI=1S/C8H17NO.C4H8O2/c1-8(10)6-4-3-5-7-9-2;1-2-6-4-3-5/h9H,3-7H2,1-2H3;3H,2,4H2,1H3
InChIKeyUYOVLRGGESXZMZ-UHFFFAOYSA-N
XLogP1.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one?
The IUPAC name of 2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one (CID 142009869) is 2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one.
What is the SMILES notation for 2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one?
The canonical SMILES for 2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one is CCOCC=O.CNCCCCCC(C)=O.
What is the InChIKey of 2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one?
The InChIKey is UYOVLRGGESXZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO.C4H8O2/c1-8(10)6-4-3-5-7-9-2;1-2-6-4-3-5/h9H,3-7H2,1-2H3;3H,2,4H2,1H3.
What are the key properties of 2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one?
2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one has a molecular weight of 231.34 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyacetaldehyde;7-(methylamino)heptan-2-one is sourced from PubChem (CID 142009869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).