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

C20H34O5 — CID 157454996

IUPAC2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
SMILESC=C(C)C(=O)CCCCOCCOCCOCCCCC(=O)C(=C)C
InChIInChI=1S/C20H34O5/c1-17(2)19(21)9-5-7-11-23-13-15-25-16-14-24-12-8-6-10-20(22)18(3)4/h1,3,5-16H2,2,4H3
InChIKeyXKJWTODZKKXIGX-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.67
Rot. Bonds18

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

2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one (PubChem CID 157454996) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one.

Molecular Properties

Compound Name2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
PubChem CID157454996
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
SMILESC=C(C)C(=O)CCCCOCCOCCOCCCCC(=O)C(=C)C
InChIInChI=1S/C20H34O5/c1-17(2)19(21)9-5-7-11-23-13-15-25-16-14-24-12-8-6-10-20(22)18(3)4/h1,3,5-16H2,2,4H3
InChIKeyXKJWTODZKKXIGX-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
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

(6S)-6-methoxy-4-methylidene-7-octadecoxyhept-1-en-3-one
CID 89011448
1,10-Bis[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]decane-4,7-dione
CID 117957611
7-(2-Methoxyethoxy)-2-methylhept-1-en-3-one
CID 118214466
6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylhex-1-en-3-one
CID 158217827
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
7-(2-Methoxyethoxymethoxy)-2-methylhept-1-en-3-one
CID 13528932
15-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylpentadec-1-en-3-one
CID 53943670
7-Methoxy-2-methylhept-1-en-3-one
CID 59537183
1-(3,4-dihydro-2H-pyran-5-yl)-3-(2-methoxyethoxy)propan-1-one
CID 102927352
7-[3-(2,6-Dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one
CID 157191805
7-[3-(2,6-Dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one
CID 157454997

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The IUPAC name of 2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one (CID 157454996) is 2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one.
What is the SMILES notation for 2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The canonical SMILES for 2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one is C=C(C)C(=O)CCCCOCCOCCOCCCCC(=O)C(=C)C.
What is the InChIKey of 2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The InChIKey is XKJWTODZKKXIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-17(2)19(21)9-5-7-11-23-13-15-25-16-14-24-12-8-6-10-20(22)18(3)4/h1,3,5-16H2,2,4H3.
What are the key properties of 2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one has a molecular weight of 354.49 g/mol, XLogP of 3.67, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one is sourced from PubChem (CID 157454996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).