5-ethoxy-2-methylhex-1-en-3-one

C9H16O2 — CID 14450735

IUPAC5-ethoxy-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CC(C)OCC
InChIInChI=1S/C9H16O2/c1-5-11-8(4)6-9(10)7(2)3/h8H,2,5-6H2,1,3-4H3
InChIKeyGUTAWXGLWRROFN-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds5

About 5-ethoxy-2-methylhex-1-en-3-one

5-ethoxy-2-methylhex-1-en-3-one (PubChem CID 14450735) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5-ethoxy-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name5-ethoxy-2-methylhex-1-en-3-one
PubChem CID14450735
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5-ethoxy-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CC(C)OCC
InChIInChI=1S/C9H16O2/c1-5-11-8(4)6-9(10)7(2)3/h8H,2,5-6H2,1,3-4H3
InChIKeyGUTAWXGLWRROFN-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Ethoxy-4-methylideneoct-6-yn-3-one
CID 102517915
(E)-6-methoxy-3-methylhept-2-en-4-one
CID 134972532
5-Methoxy-2-methylhex-1-en-3-one
CID 12576430
5-Methoxy-2-methylpent-1-en-3-one
CID 14907390
3-Methyl-1-(oxiran-2-yl)but-3-en-2-one
CID 17880287
5-Hydroperoxy-2-methylhex-1-en-3-one
CID 20579884
2-Methyl-5-(2-methylhexoxy)pent-1-en-3-one
CID 20697913
6-Methoxy-2-methylhept-1-en-3-one
CID 21337066
5-Methoxy-2,4-dimethylhex-1-en-3-one
CID 23565616
2-Methyl-6-propan-2-yloxyhex-1-en-3-one
CID 58298905
2-Methyl-5-propan-2-yloxypent-1-en-3-one
CID 58330229
(4-Methyl-3-oxopent-4-enyl) 2-methylbutanoate
CID 58607670

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-methylhex-1-en-3-one?
The IUPAC name of 5-ethoxy-2-methylhex-1-en-3-one (CID 14450735) is 5-ethoxy-2-methylhex-1-en-3-one.
What is the SMILES notation for 5-ethoxy-2-methylhex-1-en-3-one?
The canonical SMILES for 5-ethoxy-2-methylhex-1-en-3-one is C=C(C)C(=O)CC(C)OCC.
What is the InChIKey of 5-ethoxy-2-methylhex-1-en-3-one?
The InChIKey is GUTAWXGLWRROFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-11-8(4)6-9(10)7(2)3/h8H,2,5-6H2,1,3-4H3.
What are the key properties of 5-ethoxy-2-methylhex-1-en-3-one?
5-ethoxy-2-methylhex-1-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 5-ethoxy-2-methylhex-1-en-3-one is sourced from PubChem (CID 14450735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).