4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one

C16H26O3 — CID 18706094

IUPAC4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)C(OC(C(=O)C=C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H26O3/c1-9-11(17)13(15(3,4)5)19-14(12(18)10-2)16(6,7)8/h9-10,13-14H,1-2H2,3-8H3
InChIKeyZZJYWYSGYTVVPT-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.34
Rot. Bonds6

About 4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one

4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one (PubChem CID 18706094) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one
PubChem CID18706094
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)C(OC(C(=O)C=C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H26O3/c1-9-11(17)13(15(3,4)5)19-14(12(18)10-2)16(6,7)8/h9-10,13-14H,1-2H2,3-8H3
InChIKeyZZJYWYSGYTVVPT-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one
CID 10632427
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-(2,2-Diethylpentoxy)-3-ethylpentoxy]-4-ethylhex-1-en-3-one
CID 139397500
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
4-Ethoxyhex-1-en-3-one
CID 116707626
4-Methoxy-5-methylhex-1-en-3-one
CID 116708524
4-Ethoxy-5-methylhex-1-en-3-one
CID 116708816
4-Methoxy-5,5-dimethylhex-1-en-3-one
CID 116709713
5-Ethoxy-6,6-dimethylhept-1-en-4-one
CID 116709791

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one?
The IUPAC name of 4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one (CID 18706094) is 4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one?
The canonical SMILES for 4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one is C=CC(=O)C(OC(C(=O)C=C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one?
The InChIKey is ZZJYWYSGYTVVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-9-11(17)13(15(3,4)5)19-14(12(18)10-2)16(6,7)8/h9-10,13-14H,1-2H2,3-8H3.
What are the key properties of 4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one?
4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one has a molecular weight of 266.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 18706094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).