7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one

C25H44O4 — CID 157191807

IUPAC7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)COCC(CC)(CC)COCC(C)CCC(=O)C(=C)C
InChIInChI=1S/C25H44O4/c1-9-25(10-2,17-28-15-21(7)11-13-23(26)19(3)4)18-29-16-22(8)12-14-24(27)20(5)6/h21-22H,3,5,9-18H2,1-2,4,6-8H3
InChIKeyHIQDWVYZMKZPOE-UHFFFAOYSA-N
MW408.62 g/mol
LogP5.95
Rot. Bonds18

About 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one

7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one (PubChem CID 157191807) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one.

Molecular Properties

Compound Name7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one
PubChem CID157191807
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)COCC(CC)(CC)COCC(C)CCC(=O)C(=C)C
InChIInChI=1S/C25H44O4/c1-9-25(10-2,17-28-15-21(7)11-13-23(26)19(3)4)18-29-16-22(8)12-14-24(27)20(5)6/h21-22H,3,5,9-18H2,1-2,4,6-8H3
InChIKeyHIQDWVYZMKZPOE-UHFFFAOYSA-N
XLogP5.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one with MolForge

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Related Compounds

7-(3-Methoxy-3-methylbutoxy)-3,6,6,7-tetramethyl-5-methylideneoctan-4-one
CID 129158243
2,5,5-Trimethyl-7-[(2-methylpropan-2-yl)oxy]hept-1-en-3-one
CID 139387369
4-[3-Hydroxy-2,2-bis(hydroxymethyl)propyl]-2,6-dimethyl-4-(2-methylprop-2-enoyl)hepta-1,6-diene-3,5-dione
CID 140038645
7-[2,2-Dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one;7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one;7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one;7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one;7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one;7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one;6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one;6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one
CID 159170654
1-O-[6-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 3-methylhexanedioate
CID 170682341
7-(3-Ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one
CID 174319576
2,7-Dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one
CID 174319624
7-(3-Butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one
CID 174319655
3-Ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one
CID 142109975
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
7-[3-(2,6-Dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one
CID 157191805

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one?
The IUPAC name of 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one (CID 157191807) is 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one.
What is the SMILES notation for 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one?
The canonical SMILES for 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one is C=C(C)C(=O)CCC(C)COCC(CC)(CC)COCC(C)CCC(=O)C(=C)C.
What is the InChIKey of 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one?
The InChIKey is HIQDWVYZMKZPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-9-25(10-2,17-28-15-21(7)11-13-23(26)19(3)4)18-29-16-22(8)12-14-24(27)20(5)6/h21-22H,3,5,9-18H2,1-2,4,6-8H3.
What are the key properties of 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one?
7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one has a molecular weight of 408.62 g/mol, XLogP of 5.95, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one is sourced from PubChem (CID 157191807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).