2,2-diethoxypentan-3-one

C9H18O3 — CID 163406008

IUPAC2,2-diethoxypentan-3-one
SMILESCCOC(C)(OCC)C(=O)CC
InChIInChI=1S/C9H18O3/c1-5-8(10)9(4,11-6-2)12-7-3/h5-7H2,1-4H3
InChIKeyGERWAHFOZDMNRC-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.75
Rot. Bonds6

About 2,2-diethoxypentan-3-one

2,2-diethoxypentan-3-one (PubChem CID 163406008) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2,2-diethoxypentan-3-one.

Molecular Properties

Compound Name2,2-diethoxypentan-3-one
PubChem CID163406008
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2,2-diethoxypentan-3-one
SMILESCCOC(C)(OCC)C(=O)CC
InChIInChI=1S/C9H18O3/c1-5-8(10)9(4,11-6-2)12-7-3/h5-7H2,1-4H3
InChIKeyGERWAHFOZDMNRC-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2-diethoxypentan-3-one?
The IUPAC name of 2,2-diethoxypentan-3-one (CID 163406008) is 2,2-diethoxypentan-3-one.
What is the SMILES notation for 2,2-diethoxypentan-3-one?
The canonical SMILES for 2,2-diethoxypentan-3-one is CCOC(C)(OCC)C(=O)CC.
What is the InChIKey of 2,2-diethoxypentan-3-one?
The InChIKey is GERWAHFOZDMNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-8(10)9(4,11-6-2)12-7-3/h5-7H2,1-4H3.
What are the key properties of 2,2-diethoxypentan-3-one?
2,2-diethoxypentan-3-one has a molecular weight of 174.24 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxypentan-3-one is sourced from PubChem (CID 163406008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).