6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one

C20H34O5 — CID 157454995

IUPAC6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
SMILESC=CC(=O)CCC(C)COCCOCCOCC(C)CCC(=O)C=C
InChIInChI=1S/C20H34O5/c1-5-19(21)9-7-17(3)15-24-13-11-23-12-14-25-16-18(4)8-10-20(22)6-2/h5-6,17-18H,1-2,7-16H2,3-4H3
InChIKeyZAMZBIBZCCGUAM-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.38
Rot. Bonds18

About 6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one

6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one (PubChem CID 157454995) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one.

Molecular Properties

Compound Name6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
PubChem CID157454995
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
SMILESC=CC(=O)CCC(C)COCCOCCOCC(C)CCC(=O)C=C
InChIInChI=1S/C20H34O5/c1-5-19(21)9-7-17(3)15-24-13-11-23-12-14-25-16-18(4)8-10-20(22)6-2/h5-6,17-18H,1-2,7-16H2,3-4H3
InChIKeyZAMZBIBZCCGUAM-UHFFFAOYSA-N
XLogP3.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.38
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

7-[2-[2-(5-Oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 58402340
7-[2-(2-Pentoxyethoxy)ethoxy]hept-1-en-3-one
CID 58427487
6-[2-[1-(2-Methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one
CID 147614987
5-Methyl-6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hex-1-en-3-one
CID 152795552
7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hept-1-en-3-one
CID 157509172
7-[2-[2-(5-Methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 158544330
7-[2-[2-(5-Oxohept-6-enoxy)ethoxy]ethoxy]heptan-3-one
CID 158671294
6-[2-[2-(2-Methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hept-1-en-3-one
CID 161464964
5-Methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one
CID 162157141
2-(5-Oxohept-6-enoxy)ethyl 2-methylbutanoate
CID 171443242
6-Methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one
CID 157191803
7-[2-Ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one
CID 157191804

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The IUPAC name of 6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one (CID 157454995) is 6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one.
What is the SMILES notation for 6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The canonical SMILES for 6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one is C=CC(=O)CCC(C)COCCOCCOCC(C)CCC(=O)C=C.
What is the InChIKey of 6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The InChIKey is ZAMZBIBZCCGUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-5-19(21)9-7-17(3)15-24-13-11-23-12-14-25-16-18(4)8-10-20(22)6-2/h5-6,17-18H,1-2,7-16H2,3-4H3.
What are the key properties of 6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one has a molecular weight of 354.49 g/mol, XLogP of 3.38, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one is sourced from PubChem (CID 157454995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).