4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one

C14H28O3 — CID 568627

IUPAC4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one
SMILESCCOC(OCC)C(C(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C14H28O3/c1-8-16-13(17-9-2)11(10(3)4)12(15)14(5,6)7/h10-11,13H,8-9H2,1-7H3
InChIKeyPZWHMZVWWBUHSC-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.27
Rot. Bonds7

About 4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one

4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one (PubChem CID 568627) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one.

Molecular Properties

Compound Name4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one
PubChem CID568627
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one
SMILESCCOC(OCC)C(C(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C14H28O3/c1-8-16-13(17-9-2)11(10(3)4)12(15)14(5,6)7/h10-11,13H,8-9H2,1-7H3
InChIKeyPZWHMZVWWBUHSC-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.27
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 4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one?
The IUPAC name of 4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one (CID 568627) is 4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one.
What is the SMILES notation for 4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one?
The canonical SMILES for 4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one is CCOC(OCC)C(C(=O)C(C)(C)C)C(C)C.
What is the InChIKey of 4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one?
The InChIKey is PZWHMZVWWBUHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-8-16-13(17-9-2)11(10(3)4)12(15)14(5,6)7/h10-11,13H,8-9H2,1-7H3.
What are the key properties of 4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one?
4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one has a molecular weight of 244.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-2,2,5-trimethylhexan-3-one is sourced from PubChem (CID 568627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).