5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one

C22H42O7 — CID 157179332

IUPAC5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one
SMILESCC(C)CCC(=O)COCCOCCOCCOCCOCCCC(=O)C(C)C
InChIInChI=1S/C22H42O7/c1-19(2)7-8-21(23)18-29-17-16-28-15-14-27-13-12-26-11-10-25-9-5-6-22(24)20(3)4/h19-20H,5-18H2,1-4H3
InChIKeyXHBCGVRGGGWQNI-UHFFFAOYSA-N
MW418.57 g/mol
LogP3.08
Rot. Bonds22

About 5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one

5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one (PubChem CID 157179332) has the molecular formula C22H42O7 and a molecular weight of 418.57 g/mol. Its IUPAC name is 5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one.

Molecular Properties

Compound Name5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one
PubChem CID157179332
Molecular FormulaC22H42O7
Molecular Weight418.57 g/mol
Exact Mass418.29
IUPAC Name5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one
SMILESCC(C)CCC(=O)COCCOCCOCCOCCOCCCC(=O)C(C)C
InChIInChI=1S/C22H42O7/c1-19(2)7-8-21(23)18-29-17-16-28-15-14-27-13-12-26-11-10-25-9-5-6-22(24)20(3)4/h19-20H,5-18H2,1-4H3
InChIKeyXHBCGVRGGGWQNI-UHFFFAOYSA-N
XLogP3.08
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one
CID 164970854
methane;5-methyl-1-(5-methylhexoxy)hexan-2-one
CID 158481214
2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one
CID 170679761
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
2-methyl-N-[2-[2-[2-[2-[2-(5-methyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 167576629
N-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethyl]-2-[2-(4-methylpentoxy)ethoxy]acetamide
CID 167615688
1-(2-aminoethoxy)-5-methylhexan-2-one
CID 116590814
6-methyl-1-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-4-one
CID 164986006
2-methyl-10-[2-(7-methyl-5-oxooctoxy)ethoxy]decane-3,7-dione
CID 159032756
4-methyl-1-(6-methylheptoxy)pentan-3-one
CID 118441422
4-(3-methylbutoxy)-N-(7-methyl-6-oxooctyl)butanamide
CID 169317050
1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one
CID 147170335

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one?
The IUPAC name of 5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one (CID 157179332) is 5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one.
What is the SMILES notation for 5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one?
The canonical SMILES for 5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one is CC(C)CCC(=O)COCCOCCOCCOCCOCCCC(=O)C(C)C.
What is the InChIKey of 5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one?
The InChIKey is XHBCGVRGGGWQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O7/c1-19(2)7-8-21(23)18-29-17-16-28-15-14-27-13-12-26-11-10-25-9-5-6-22(24)20(3)4/h19-20H,5-18H2,1-4H3.
What are the key properties of 5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one?
5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one has a molecular weight of 418.57 g/mol, XLogP of 3.08, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one is sourced from PubChem (CID 157179332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).