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

C21H36O4 — CID 157454997

IUPAC7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)COCCCOCC(C)CCC(=O)C(=C)C
InChIInChI=1S/C21H36O4/c1-16(2)20(22)10-8-18(5)14-24-12-7-13-25-15-19(6)9-11-21(23)17(3)4/h18-19H,1,3,7-15H2,2,4-6H3
InChIKeyVFFIWTLKKLNNLF-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.53
Rot. Bonds16

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

7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one (PubChem CID 157454997) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one.

Molecular Properties

Compound Name7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one
PubChem CID157454997
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)COCCCOCC(C)CCC(=O)C(=C)C
InChIInChI=1S/C21H36O4/c1-16(2)20(22)10-8-18(5)14-24-12-7-13-25-15-19(6)9-11-21(23)17(3)4/h18-19H,1,3,7-15H2,2,4-6H3
InChIKeyVFFIWTLKKLNNLF-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-Methyl-1-(oxan-4-yl)but-3-en-2-one
CID 103446436
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
7-[3-[[[Butyl(dimethyl)silyl]methyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]-2,6-dimethylhept-1-en-3-one
CID 173710801
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
7-[3-(2,6-Dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one
CID 157191805
7-[2-[(2,6-Dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one
CID 157191806
7-[2-[(2,6-Dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one
CID 157191807
6-Methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one
CID 157191808
7-[2-[(2,6-Dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one
CID 157191809
6-Methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one
CID 157454993

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one?
The IUPAC name of 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one (CID 157454997) is 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one.
What is the SMILES notation for 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one?
The canonical SMILES for 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one is C=C(C)C(=O)CCC(C)COCCCOCC(C)CCC(=O)C(=C)C.
What is the InChIKey of 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one?
The InChIKey is VFFIWTLKKLNNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-16(2)20(22)10-8-18(5)14-24-12-7-13-25-15-19(6)9-11-21(23)17(3)4/h18-19H,1,3,7-15H2,2,4-6H3.
What are the key properties of 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one?
7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one has a molecular weight of 352.52 g/mol, XLogP of 4.53, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one is sourced from PubChem (CID 157454997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).