2-ethoxy-5-methylhex-5-en-3-one

C9H16O2 — CID 79178457

IUPAC2-ethoxy-5-methylhex-5-en-3-one
SMILESC=C(C)CC(=O)C(C)OCC
InChIInChI=1S/C9H16O2/c1-5-11-8(4)9(10)6-7(2)3/h8H,2,5-6H2,1,3-4H3
InChIKeyNTKIVEDRORYHAN-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds5

About 2-ethoxy-5-methylhex-5-en-3-one

2-ethoxy-5-methylhex-5-en-3-one (PubChem CID 79178457) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-ethoxy-5-methylhex-5-en-3-one.

Molecular Properties

Compound Name2-ethoxy-5-methylhex-5-en-3-one
PubChem CID79178457
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-ethoxy-5-methylhex-5-en-3-one
SMILESC=C(C)CC(=O)C(C)OCC
InChIInChI=1S/C9H16O2/c1-5-11-8(4)9(10)6-7(2)3/h8H,2,5-6H2,1,3-4H3
InChIKeyNTKIVEDRORYHAN-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-methylhex-5-en-3-one?
The IUPAC name of 2-ethoxy-5-methylhex-5-en-3-one (CID 79178457) is 2-ethoxy-5-methylhex-5-en-3-one.
What is the SMILES notation for 2-ethoxy-5-methylhex-5-en-3-one?
The canonical SMILES for 2-ethoxy-5-methylhex-5-en-3-one is C=C(C)CC(=O)C(C)OCC.
What is the InChIKey of 2-ethoxy-5-methylhex-5-en-3-one?
The InChIKey is NTKIVEDRORYHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-11-8(4)9(10)6-7(2)3/h8H,2,5-6H2,1,3-4H3.
What are the key properties of 2-ethoxy-5-methylhex-5-en-3-one?
2-ethoxy-5-methylhex-5-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-methylhex-5-en-3-one is sourced from PubChem (CID 79178457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).