6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one

C20H38O5 — CID 158471590

IUPAC6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one
SMILESCC(C)CC(=O)CCCOCCOCCOCCCC(=O)CC(C)C
InChIInChI=1S/C20H38O5/c1-17(2)15-19(21)7-5-9-23-11-13-25-14-12-24-10-6-8-20(22)16-18(3)4/h17-18H,5-16H2,1-4H3
InChIKeySTBLNRGAVSBHPT-UHFFFAOYSA-N
MW358.52 g/mol
LogP3.83
Rot. Bonds18

About 6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one

6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one (PubChem CID 158471590) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one.

Molecular Properties

Compound Name6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one
PubChem CID158471590
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one
SMILESCC(C)CC(=O)CCCOCCOCCOCCCC(=O)CC(C)C
InChIInChI=1S/C20H38O5/c1-17(2)15-19(21)7-5-9-23-11-13-25-14-12-24-10-6-8-20(22)16-18(3)4/h17-18H,5-16H2,1-4H3
InChIKeySTBLNRGAVSBHPT-UHFFFAOYSA-N
XLogP3.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one
CID 159838894
6-methyl-1-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-4-one
CID 164986006
2-methyl-N-[2-[2-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 158884270
2-methyl-10-[2-(7-methyl-5-oxooctoxy)ethoxy]decane-3,7-dione
CID 159032756
5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one
CID 57139233
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
5-methyl-1-(3-methylbutoxy)hexan-3-one
CID 114998670
5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one
CID 164708062
5-(4-methylpentoxy)pentan-2-one
CID 43793745
1-(3-methylbutoxy)heptan-4-one
CID 61484387
1-(2-methylpropoxy)-6-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]hexan-3-one
CID 161342010
8-hydroxy-2-methylnonan-4-one
CID 57006312

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one?
The IUPAC name of 6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one (CID 158471590) is 6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one.
What is the SMILES notation for 6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one?
The canonical SMILES for 6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one is CC(C)CC(=O)CCCOCCOCCOCCCC(=O)CC(C)C.
What is the InChIKey of 6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one?
The InChIKey is STBLNRGAVSBHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-17(2)15-19(21)7-5-9-23-11-13-25-14-12-24-10-6-8-20(22)16-18(3)4/h17-18H,5-16H2,1-4H3.
What are the key properties of 6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one?
6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one has a molecular weight of 358.52 g/mol, XLogP of 3.83, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one is sourced from PubChem (CID 158471590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).