4-ethoxypentan-2-one

C7H14O2 — CID 12000596

IUPAC4-ethoxypentan-2-one
SMILESCCOC(C)CC(C)=O
InChIInChI=1S/C7H14O2/c1-4-9-7(3)5-6(2)8/h7H,4-5H2,1-3H3
InChIKeyBMHLYNKQNZQHKZ-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.39
Rot. Bonds4

About 4-ethoxypentan-2-one

4-ethoxypentan-2-one (PubChem CID 12000596) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 4-ethoxypentan-2-one.

Molecular Properties

Compound Name4-ethoxypentan-2-one
PubChem CID12000596
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name4-ethoxypentan-2-one
SMILESCCOC(C)CC(C)=O
InChIInChI=1S/C7H14O2/c1-4-9-7(3)5-6(2)8/h7H,4-5H2,1-3H3
InChIKeyBMHLYNKQNZQHKZ-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxypentan-2-one?
The IUPAC name of 4-ethoxypentan-2-one (CID 12000596) is 4-ethoxypentan-2-one.
What is the SMILES notation for 4-ethoxypentan-2-one?
The canonical SMILES for 4-ethoxypentan-2-one is CCOC(C)CC(C)=O.
What is the InChIKey of 4-ethoxypentan-2-one?
The InChIKey is BMHLYNKQNZQHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-9-7(3)5-6(2)8/h7H,4-5H2,1-3H3.
What are the key properties of 4-ethoxypentan-2-one?
4-ethoxypentan-2-one has a molecular weight of 130.19 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxypentan-2-one is sourced from PubChem (CID 12000596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).