4-methyl-1-(6-methylheptoxy)pentan-3-one

C14H28O2 — CID 118441422

IUPAC4-methyl-1-(6-methylheptoxy)pentan-3-one
SMILESCC(C)CCCCCOCCC(=O)C(C)C
InChIInChI=1S/C14H28O2/c1-12(2)8-6-5-7-10-16-11-9-14(15)13(3)4/h12-13H,5-11H2,1-4H3
InChIKeyDOUWLKDMDPEXPM-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.83
Rot. Bonds10

About 4-methyl-1-(6-methylheptoxy)pentan-3-one

4-methyl-1-(6-methylheptoxy)pentan-3-one (PubChem CID 118441422) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 4-methyl-1-(6-methylheptoxy)pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-(6-methylheptoxy)pentan-3-one
PubChem CID118441422
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name4-methyl-1-(6-methylheptoxy)pentan-3-one
SMILESCC(C)CCCCCOCCC(=O)C(C)C
InChIInChI=1S/C14H28O2/c1-12(2)8-6-5-7-10-16-11-9-14(15)13(3)4/h12-13H,5-11H2,1-4H3
InChIKeyDOUWLKDMDPEXPM-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one
CID 164970854
3-(8-methylnonoxy)propanoic acid
CID 21270829
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
6-methyl-N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]heptanamide
CID 168756309
6-methylheptyl 2-methylpropanoate;3-methyl-1-(3-methylbutoxy)butan-2-one;3-methyl-1-[(2R,3R)-3-(3-methylbutoxy)butan-2-yl]oxybutane;3-methyl-1-[4-(3-methylbutoxy)butoxy]butan-2-one;3-methyl-1-[2-(3-methylbutoxy)ethoxy]butane;3-methyl-1-[3-(3-methylbutoxy)propoxy]butan-2-one;3-methyl-1-(6-methylheptoxy)butan-2-one;4-methyl-1-(6-methylheptoxy)pentan-3-one;3-methyl-1-(5-methylhexoxy)butan-2-one
CID 157257614
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
8-(2-methoxyethoxy)-2-methyloctan-3-one
CID 103413613
6-methyl-1-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-4-one
CID 164986006
tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate
CID 170192834
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842
6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one
CID 158153772

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(6-methylheptoxy)pentan-3-one?
The IUPAC name of 4-methyl-1-(6-methylheptoxy)pentan-3-one (CID 118441422) is 4-methyl-1-(6-methylheptoxy)pentan-3-one.
What is the SMILES notation for 4-methyl-1-(6-methylheptoxy)pentan-3-one?
The canonical SMILES for 4-methyl-1-(6-methylheptoxy)pentan-3-one is CC(C)CCCCCOCCC(=O)C(C)C.
What is the InChIKey of 4-methyl-1-(6-methylheptoxy)pentan-3-one?
The InChIKey is DOUWLKDMDPEXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-12(2)8-6-5-7-10-16-11-9-14(15)13(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 4-methyl-1-(6-methylheptoxy)pentan-3-one?
4-methyl-1-(6-methylheptoxy)pentan-3-one has a molecular weight of 228.38 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(6-methylheptoxy)pentan-3-one is sourced from PubChem (CID 118441422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).