5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one

C19H32O5 — CID 162157141

IUPAC5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one
SMILESC=CC(=O)CC(C)COCCOCC(C)OCC(C)CC(=O)C=C
InChIInChI=1S/C19H32O5/c1-6-18(20)10-15(3)12-22-8-9-23-14-17(5)24-13-16(4)11-19(21)7-2/h6-7,15-17H,1-2,8-14H2,3-5H3
InChIKeyZLZBEXFZIRRMDX-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.99
Rot. Bonds16

About 5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one

5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one (PubChem CID 162157141) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one.

Molecular Properties

Compound Name5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one
PubChem CID162157141
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one
SMILESC=CC(=O)CC(C)COCCOCC(C)OCC(C)CC(=O)C=C
InChIInChI=1S/C19H32O5/c1-6-18(20)10-15(3)12-22-8-9-23-14-17(5)24-13-16(4)11-19(21)7-2/h6-7,15-17H,1-2,8-14H2,3-5H3
InChIKeyZLZBEXFZIRRMDX-UHFFFAOYSA-N
XLogP2.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9E,14E)-11-methyl-1,4-dioxacyclononadeca-9,14-diene-8,16-dione
CID 10171842
6-[2,3-Bis(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one
CID 145836958
6-[2-[1-(2-Methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one
CID 147614987
6-[2-[1-(4-Oxohex-5-enoxy)propan-2-yloxy]ethoxy]hex-1-en-3-one
CID 148152139
5-Methyl-6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hex-1-en-3-one
CID 152795552
6-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]hex-1-en-3-one
CID 156464947
6-(2-Methoxyethoxy)-5-methylhex-1-en-3-one
CID 158126506
5-Methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one
CID 159589816
6-[2-[2-(2-Methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hept-1-en-3-one
CID 161464964
6-(2-Methyl-4-oxohex-5-enoxy)hept-1-en-3-one
CID 167004882
(9Z,14Z)-11-methyl-1,4-dioxacyclononadeca-9,14-diene-8,16-dione
CID 23567704
6-Methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 157454995

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one?
The IUPAC name of 5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one (CID 162157141) is 5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one.
What is the SMILES notation for 5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one?
The canonical SMILES for 5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one is C=CC(=O)CC(C)COCCOCC(C)OCC(C)CC(=O)C=C.
What is the InChIKey of 5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one?
The InChIKey is ZLZBEXFZIRRMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-6-18(20)10-15(3)12-22-8-9-23-14-17(5)24-13-16(4)11-19(21)7-2/h6-7,15-17H,1-2,8-14H2,3-5H3.
What are the key properties of 5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one?
5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one has a molecular weight of 340.46 g/mol, XLogP of 2.99, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one is sourced from PubChem (CID 162157141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).