2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one

C22H44O4 — CID 170679761

IUPAC2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one
SMILESCC(C)CCCCCCOCCOCCOCCCCCC(=O)C(C)C
InChIInChI=1S/C22H44O4/c1-20(2)12-8-5-6-10-14-24-16-18-26-19-17-25-15-11-7-9-13-22(23)21(3)4/h20-21H,5-19H2,1-4H3
InChIKeyRDTTYNHXCRURMH-UHFFFAOYSA-N
MW372.59 g/mol
LogP5.43
Rot. Bonds20

About 2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one

2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one (PubChem CID 170679761) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one.

Molecular Properties

Compound Name2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one
PubChem CID170679761
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one
SMILESCC(C)CCCCCCOCCOCCOCCCCCC(=O)C(C)C
InChIInChI=1S/C22H44O4/c1-20(2)12-8-5-6-10-14-24-16-18-26-19-17-25-15-11-7-9-13-22(23)21(3)4/h20-21H,5-19H2,1-4H3
InChIKeyRDTTYNHXCRURMH-UHFFFAOYSA-N
XLogP5.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
4-methyl-1-(6-methylheptoxy)pentan-3-one
CID 118441422
8-(2-methoxyethoxy)-2-methyloctan-3-one
CID 103413613
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
2-methyl-8-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octan-3-one
CID 165106129
5-methyl-1-[2-[2-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-one
CID 157179332
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
6-methyl-N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]heptanamide
CID 168756309
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-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one?
The IUPAC name of 2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one (CID 170679761) is 2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one.
What is the SMILES notation for 2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one?
The canonical SMILES for 2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one is CC(C)CCCCCCOCCOCCOCCCCCC(=O)C(C)C.
What is the InChIKey of 2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one?
The InChIKey is RDTTYNHXCRURMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-20(2)12-8-5-6-10-14-24-16-18-26-19-17-25-15-11-7-9-13-22(23)21(3)4/h20-21H,5-19H2,1-4H3.
What are the key properties of 2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one?
2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one has a molecular weight of 372.59 g/mol, XLogP of 5.43, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one is sourced from PubChem (CID 170679761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).