1,1-diethoxynonan-4-one

C13H26O3 — CID 12538108

IUPAC1,1-diethoxynonan-4-one
SMILESCCCCCC(=O)CCC(OCC)OCC
InChIInChI=1S/C13H26O3/c1-4-7-8-9-12(14)10-11-13(15-5-2)16-6-3/h13H,4-11H2,1-3H3
InChIKeyHTDCCSSTWBAFBA-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.32
Rot. Bonds11

About 1,1-diethoxynonan-4-one

1,1-diethoxynonan-4-one (PubChem CID 12538108) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1,1-diethoxynonan-4-one.

Molecular Properties

Compound Name1,1-diethoxynonan-4-one
PubChem CID12538108
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name1,1-diethoxynonan-4-one
SMILESCCCCCC(=O)CCC(OCC)OCC
InChIInChI=1S/C13H26O3/c1-4-7-8-9-12(14)10-11-13(15-5-2)16-6-3/h13H,4-11H2,1-3H3
InChIKeyHTDCCSSTWBAFBA-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-diethoxynonan-4-one?
The IUPAC name of 1,1-diethoxynonan-4-one (CID 12538108) is 1,1-diethoxynonan-4-one.
What is the SMILES notation for 1,1-diethoxynonan-4-one?
The canonical SMILES for 1,1-diethoxynonan-4-one is CCCCCC(=O)CCC(OCC)OCC.
What is the InChIKey of 1,1-diethoxynonan-4-one?
The InChIKey is HTDCCSSTWBAFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-4-7-8-9-12(14)10-11-13(15-5-2)16-6-3/h13H,4-11H2,1-3H3.
What are the key properties of 1,1-diethoxynonan-4-one?
1,1-diethoxynonan-4-one has a molecular weight of 230.35 g/mol, XLogP of 3.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxynonan-4-one is sourced from PubChem (CID 12538108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).