2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one

C18H36O3 — CID 164970854

IUPAC2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one
SMILESCC(C)CCCCCCOCCOCCCC(=O)C(C)C
InChIInChI=1S/C18H36O3/c1-16(2)10-7-5-6-8-12-20-14-15-21-13-9-11-18(19)17(3)4/h16-17H,5-15H2,1-4H3
InChIKeyYDCARUJZVVAYOQ-UHFFFAOYSA-N
MW300.48 g/mol
LogP4.63
Rot. Bonds15

About 2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one

2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one (PubChem CID 164970854) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one.

Molecular Properties

Compound Name2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one
PubChem CID164970854
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one
SMILESCC(C)CCCCCCOCCOCCCC(=O)C(C)C
InChIInChI=1S/C18H36O3/c1-16(2)10-7-5-6-8-12-20-14-15-21-13-9-11-18(19)17(3)4/h16-17H,5-15H2,1-4H3
InChIKeyYDCARUJZVVAYOQ-UHFFFAOYSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.48
LogP ≤ 54.63
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

2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one
CID 170679761
4-methyl-1-(6-methylheptoxy)pentan-3-one
CID 118441422
8-(2-methoxyethoxy)-2-methyloctan-3-one
CID 103413613
5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one
CID 157179332
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
3-(8-methylnonoxy)propanoic acid
CID 21270829
2-methyl-10-[2-(7-methyl-5-oxooctoxy)ethoxy]decane-3,7-dione
CID 159032756
8-methylnonyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470117
2,6-dimethylheptane;2,7-dimethyloctan-3-one
CID 161345057
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one?
The IUPAC name of 2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one (CID 164970854) is 2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one.
What is the SMILES notation for 2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one?
The canonical SMILES for 2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one is CC(C)CCCCCCOCCOCCCC(=O)C(C)C.
What is the InChIKey of 2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one?
The InChIKey is YDCARUJZVVAYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-16(2)10-7-5-6-8-12-20-14-15-21-13-9-11-18(19)17(3)4/h16-17H,5-15H2,1-4H3.
What are the key properties of 2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one?
2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one has a molecular weight of 300.48 g/mol, XLogP of 4.63, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one is sourced from PubChem (CID 164970854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).