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

C14H28O3 — CID 159838894

IUPAC6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one
SMILESCC(C)COCCOCCCC(=O)CC(C)C
InChIInChI=1S/C14H28O3/c1-12(2)10-14(15)6-5-7-16-8-9-17-11-13(3)4/h12-13H,5-11H2,1-4H3
InChIKeyPGDDFPJIKRSBKU-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.07
Rot. Bonds11

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

6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one (PubChem CID 159838894) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one.

Molecular Properties

Compound Name6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one
PubChem CID159838894
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one
SMILESCC(C)COCCOCCCC(=O)CC(C)C
InChIInChI=1S/C14H28O3/c1-12(2)10-14(15)6-5-7-16-8-9-17-11-13(3)4/h12-13H,5-11H2,1-4H3
InChIKeyPGDDFPJIKRSBKU-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one
CID 158471590
6-methyl-1-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-4-one
CID 164986006
1-(2-methylpropoxy)-6-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]hexan-3-one
CID 161342010
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
2-methylpropyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469854
5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one
CID 57139233
3-[2-(2-methylpropoxy)ethoxy]propan-1-ol
CID 106448655
7-(2-methylpropoxy)heptan-2-one
CID 170366767
2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate
CID 126752294
3-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]propanoic acid
CID 87457805
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one?
The IUPAC name of 6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one (CID 159838894) is 6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one.
What is the SMILES notation for 6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one?
The canonical SMILES for 6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one is CC(C)COCCOCCCC(=O)CC(C)C.
What is the InChIKey of 6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one?
The InChIKey is PGDDFPJIKRSBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-12(2)10-14(15)6-5-7-16-8-9-17-11-13(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one?
6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one has a molecular weight of 244.37 g/mol, XLogP of 3.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one is sourced from PubChem (CID 159838894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).