7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one

C17H32O3 — CID 174319576

IUPAC7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one
SMILESC=C(C)C(=O)CCCC(C)(C)OCCC(C)(C)OCC
InChIInChI=1S/C17H32O3/c1-8-19-17(6,7)12-13-20-16(4,5)11-9-10-15(18)14(2)3/h2,8-13H2,1,3-7H3
InChIKeyZFAAKMWYYLZMIH-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.30
Rot. Bonds11

About 7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one

7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one (PubChem CID 174319576) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one.

Molecular Properties

Compound Name7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one
PubChem CID174319576
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one
SMILESC=C(C)C(=O)CCCC(C)(C)OCCC(C)(C)OCC
InChIInChI=1S/C17H32O3/c1-8-19-17(6,7)12-13-20-16(4,5)11-9-10-15(18)14(2)3/h2,8-13H2,1,3-7H3
InChIKeyZFAAKMWYYLZMIH-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one
CID 59943029
7-Ethoxy-7-methyl-3-methylideneoctan-4-one
CID 123429345
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
7-[2-[(2,6-Dimethyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]-2,6-dimethylhept-1-en-3-one
CID 157191809
7-[3-(2,6-Dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one
CID 157454997
7-[2-Ethyl-2-[(6-methyl-5-oxohept-6-enoxy)methyl]butoxy]-2,6-dimethylhept-1-en-3-one
CID 161822857
2,6-Dimethyl-7-[2-[(6-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one
CID 161822859

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one?
The IUPAC name of 7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one (CID 174319576) is 7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one.
What is the SMILES notation for 7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one?
The canonical SMILES for 7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one is C=C(C)C(=O)CCCC(C)(C)OCCC(C)(C)OCC.
What is the InChIKey of 7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one?
The InChIKey is ZFAAKMWYYLZMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-8-19-17(6,7)12-13-20-16(4,5)11-9-10-15(18)14(2)3/h2,8-13H2,1,3-7H3.
What are the key properties of 7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one?
7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one has a molecular weight of 284.44 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one is sourced from PubChem (CID 174319576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).