5-ethoxy-3-methylpentan-2-one

C8H16O2 — CID 60995542

IUPAC5-ethoxy-3-methylpentan-2-one
SMILESCCOCCC(C)C(C)=O
InChIInChI=1S/C8H16O2/c1-4-10-6-5-7(2)8(3)9/h7H,4-6H2,1-3H3
InChIKeyKRMSQWGYUTUOPO-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.64
Rot. Bonds5

About 5-ethoxy-3-methylpentan-2-one

5-ethoxy-3-methylpentan-2-one (PubChem CID 60995542) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 5-ethoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name5-ethoxy-3-methylpentan-2-one
PubChem CID60995542
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name5-ethoxy-3-methylpentan-2-one
SMILESCCOCCC(C)C(C)=O
InChIInChI=1S/C8H16O2/c1-4-10-6-5-7(2)8(3)9/h7H,4-6H2,1-3H3
InChIKeyKRMSQWGYUTUOPO-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-methylpentan-2-one?
The IUPAC name of 5-ethoxy-3-methylpentan-2-one (CID 60995542) is 5-ethoxy-3-methylpentan-2-one.
What is the SMILES notation for 5-ethoxy-3-methylpentan-2-one?
The canonical SMILES for 5-ethoxy-3-methylpentan-2-one is CCOCCC(C)C(C)=O.
What is the InChIKey of 5-ethoxy-3-methylpentan-2-one?
The InChIKey is KRMSQWGYUTUOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-10-6-5-7(2)8(3)9/h7H,4-6H2,1-3H3.
What are the key properties of 5-ethoxy-3-methylpentan-2-one?
5-ethoxy-3-methylpentan-2-one has a molecular weight of 144.21 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-methylpentan-2-one is sourced from PubChem (CID 60995542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).