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

C9H16O2 — CID 116708816

IUPAC4-ethoxy-5-methylhex-1-en-3-one
SMILESC=CC(=O)C(OCC)C(C)C
InChIInChI=1S/C9H16O2/c1-5-8(10)9(7(3)4)11-6-2/h5,7,9H,1,6H2,2-4H3
InChIKeyBDGCXYBDFJOBJQ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.80
Rot. Bonds5

About 4-ethoxy-5-methylhex-1-en-3-one

4-ethoxy-5-methylhex-1-en-3-one (PubChem CID 116708816) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-ethoxy-5-methylhex-1-en-3-one.

Molecular Properties

Compound Name4-ethoxy-5-methylhex-1-en-3-one
PubChem CID116708816
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-ethoxy-5-methylhex-1-en-3-one
SMILESC=CC(=O)C(OCC)C(C)C
InChIInChI=1S/C9H16O2/c1-5-8(10)9(7(3)4)11-6-2/h5,7,9H,1,6H2,2-4H3
InChIKeyBDGCXYBDFJOBJQ-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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

Ethoxy methylideneacetylacetone
CID 53423746
(4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one
CID 10845720
4-(2,2-Dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one
CID 18706094
(4-Methyl-3-oxopent-4-en-2-yl) 2-methylpent-4-enoate
CID 22722394
4-Ethyl-4-(3-methylbutoxy)hex-1-en-3-one
CID 88559794
4-Butoxy-4-methylpent-1-en-3-one
CID 88869728
4-(4-Ethylhexan-2-yloxy)pent-1-en-3-one
CID 89162365
4-(4-Ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one
CID 118070192
(3S)-4-methyl-3-pent-4-enoxypentan-2-one
CID 118175687
4-(4,4-Dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one
CID 123450249
5-Methyl-4-(2-methylbut-3-enoxy)hexan-3-one
CID 123694573
4-Methyl-4-(3-methylbutoxy)pent-1-en-3-one
CID 132131303

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-methylhex-1-en-3-one?
The IUPAC name of 4-ethoxy-5-methylhex-1-en-3-one (CID 116708816) is 4-ethoxy-5-methylhex-1-en-3-one.
What is the SMILES notation for 4-ethoxy-5-methylhex-1-en-3-one?
The canonical SMILES for 4-ethoxy-5-methylhex-1-en-3-one is C=CC(=O)C(OCC)C(C)C.
What is the InChIKey of 4-ethoxy-5-methylhex-1-en-3-one?
The InChIKey is BDGCXYBDFJOBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-8(10)9(7(3)4)11-6-2/h5,7,9H,1,6H2,2-4H3.
What are the key properties of 4-ethoxy-5-methylhex-1-en-3-one?
4-ethoxy-5-methylhex-1-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-methylhex-1-en-3-one is sourced from PubChem (CID 116708816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).