4-ethoxy-4-methylhex-1-en-3-one

C9H16O2 — CID 116747015

IUPAC4-ethoxy-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)(CC)OCC
InChIInChI=1S/C9H16O2/c1-5-8(10)9(4,6-2)11-7-3/h5H,1,6-7H2,2-4H3
InChIKeyQCRQNVGCPBMNMS-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds5

About 4-ethoxy-4-methylhex-1-en-3-one

4-ethoxy-4-methylhex-1-en-3-one (PubChem CID 116747015) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-ethoxy-4-methylhex-1-en-3-one.

Molecular Properties

Compound Name4-ethoxy-4-methylhex-1-en-3-one
PubChem CID116747015
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-ethoxy-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)(CC)OCC
InChIInChI=1S/C9H16O2/c1-5-8(10)9(4,6-2)11-7-3/h5H,1,6-7H2,2-4H3
InChIKeyQCRQNVGCPBMNMS-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

2-Ethyl-2-methylfuran-3-one
CID 13696248
4-(2,2-Dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one
CID 18706094
4-Ethyl-4-(3-methylbutoxy)hex-1-en-3-one
CID 88559794
4-Butoxy-4-methylpent-1-en-3-one
CID 88869728
(E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one
CID 89033477
4-Methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one
CID 89076799
4-Methyl-4-[2-(2-methyl-3-oxopent-4-en-2-yl)oxyethoxy]pent-1-en-3-one
CID 89128248
4-Butoxy-4-ethyl-2-methylhex-1-en-3-one
CID 89190761
3-Ethyl-3-pentan-3-yloxypent-4-en-2-one
CID 91404530
4-Ethoxy-4-methylpent-1-en-3-one
CID 116710286
4-(3-Ethoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
CID 117795674
4-(4-Ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one
CID 118070192

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-methylhex-1-en-3-one?
The IUPAC name of 4-ethoxy-4-methylhex-1-en-3-one (CID 116747015) is 4-ethoxy-4-methylhex-1-en-3-one.
What is the SMILES notation for 4-ethoxy-4-methylhex-1-en-3-one?
The canonical SMILES for 4-ethoxy-4-methylhex-1-en-3-one is C=CC(=O)C(C)(CC)OCC.
What is the InChIKey of 4-ethoxy-4-methylhex-1-en-3-one?
The InChIKey is QCRQNVGCPBMNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-8(10)9(4,6-2)11-7-3/h5H,1,6-7H2,2-4H3.
What are the key properties of 4-ethoxy-4-methylhex-1-en-3-one?
4-ethoxy-4-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 4-ethoxy-4-methylhex-1-en-3-one is sourced from PubChem (CID 116747015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).