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

C24H42O4 — CID 157191806

IUPAC7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)COCC(C)(CC)COCC(C)CCC(=O)C(=C)C
InChIInChI=1S/C24H42O4/c1-9-24(8,16-27-14-20(6)10-12-22(25)18(2)3)17-28-15-21(7)11-13-23(26)19(4)5/h20-21H,2,4,9-17H2,1,3,5-8H3
InChIKeyQQWJKVAXYPHDKK-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.56
Rot. Bonds17

About 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-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 (PubChem CID 157191806) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one.

Molecular Properties

Compound Name7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one
PubChem CID157191806
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)COCC(C)(CC)COCC(C)CCC(=O)C(=C)C
InChIInChI=1S/C24H42O4/c1-9-24(8,16-27-14-20(6)10-12-22(25)18(2)3)17-28-15-21(7)11-13-23(26)19(4)5/h20-21H,2,4,9-17H2,1,3,5-8H3
InChIKeyQQWJKVAXYPHDKK-UHFFFAOYSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.56
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-methylbutoxy]-2,6-dimethylhept-1-en-3-one with MolForge

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Related Compounds

2,5,5-Trimethyl-7-[(2-methylpropan-2-yl)oxy]hept-1-en-3-one
CID 139387369
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
[6-Methyl-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 2-methylprop-2-enoate
CID 166689368
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
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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one?
The IUPAC name of 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one (CID 157191806) is 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one.
What is the SMILES notation for 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one?
The canonical SMILES for 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one is C=C(C)C(=O)CCC(C)COCC(C)(CC)COCC(C)CCC(=O)C(=C)C.
What is the InChIKey of 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one?
The InChIKey is QQWJKVAXYPHDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-9-24(8,16-27-14-20(6)10-12-22(25)18(2)3)17-28-15-21(7)11-13-23(26)19(4)5/h20-21H,2,4,9-17H2,1,3,5-8H3.
What are the key properties of 7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-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 has a molecular weight of 394.60 g/mol, XLogP of 5.56, 17 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-methylbutoxy]-2,6-dimethylhept-1-en-3-one is sourced from PubChem (CID 157191806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).