4-ethoxy-5,5-dimethylhex-1-en-3-one

C10H18O2 — CID 116709997

IUPAC4-ethoxy-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)C(OCC)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-6-8(11)9(12-7-2)10(3,4)5/h6,9H,1,7H2,2-5H3
InChIKeyCZZWGVGCMIAVGH-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.19
Rot. Bonds4

About 4-ethoxy-5,5-dimethylhex-1-en-3-one

4-ethoxy-5,5-dimethylhex-1-en-3-one (PubChem CID 116709997) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4-ethoxy-5,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name4-ethoxy-5,5-dimethylhex-1-en-3-one
PubChem CID116709997
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4-ethoxy-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)C(OCC)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-6-8(11)9(12-7-2)10(3,4)5/h6,9H,1,7H2,2-5H3
InChIKeyCZZWGVGCMIAVGH-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.19
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)-5,5-dimethylhex-1-en-3-one
CID 10632427
4-(2,2-Dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one
CID 18706094
1-(2,2-Dimethylbutoxy)but-3-en-2-one
CID 58587365
4-(4-Ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one
CID 118070192
4-(4,4-Dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one
CID 123450249
4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one
CID 130254606
6-Butoxy-4,4-dimethylcyclohex-2-en-1-one
CID 142667450
4-Methyl-4-propoxypent-1-en-3-one;molecular hydrogen
CID 144240667
2-Tert-butylfuran-3-one
CID 144798087
4-[3-Methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one
CID 155455610
1-(2-Methylhex-5-en-3-yloxy)but-3-en-2-one
CID 101200734

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5,5-dimethylhex-1-en-3-one?
The IUPAC name of 4-ethoxy-5,5-dimethylhex-1-en-3-one (CID 116709997) is 4-ethoxy-5,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 4-ethoxy-5,5-dimethylhex-1-en-3-one?
The canonical SMILES for 4-ethoxy-5,5-dimethylhex-1-en-3-one is C=CC(=O)C(OCC)C(C)(C)C.
What is the InChIKey of 4-ethoxy-5,5-dimethylhex-1-en-3-one?
The InChIKey is CZZWGVGCMIAVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-8(11)9(12-7-2)10(3,4)5/h6,9H,1,7H2,2-5H3.
What are the key properties of 4-ethoxy-5,5-dimethylhex-1-en-3-one?
4-ethoxy-5,5-dimethylhex-1-en-3-one has a molecular weight of 170.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 116709997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).