5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one

C15H30O2 — CID 88875177

IUPAC5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one
SMILESCCC(C)(C)OCCCC(=O)C(C)(CC)CC
InChIInChI=1S/C15H30O2/c1-7-14(4,5)17-12-10-11-13(16)15(6,8-2)9-3/h7-12H2,1-6H3
InChIKeyJDWCETAZMILKTD-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.37
Rot. Bonds9

About 5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one

5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one (PubChem CID 88875177) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one.

Molecular Properties

Compound Name5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one
PubChem CID88875177
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one
SMILESCCC(C)(C)OCCCC(=O)C(C)(CC)CC
InChIInChI=1S/C15H30O2/c1-7-14(4,5)17-12-10-11-13(16)15(6,8-2)9-3/h7-12H2,1-6H3
InChIKeyJDWCETAZMILKTD-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.37
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

1,10-bis(2-methylbutan-2-yloxy)decane
CID 171725385
5,5,6-trimethyl-1-(3-methylpentan-3-yloxy)heptan-4-one
CID 123573434
1-(2-methylbutan-2-yloxy)tetradecane
CID 86191698
6-ethyl-6-methyloctane-2,5-dione
CID 90109634
6-O-(2-methylbutan-2-yl) 1-O-[2-(2-methylbutan-2-yloxy)ethyl] hexanedioate
CID 88904975
4-(2,4,4-trimethylpentan-2-yloxy)butanamide
CID 138571120
3-(aminomethyl)-3-methylhexadecan-4-one
CID 116610959
2-amino-2-methyl-5-(2-methylbutan-2-yloxy)pentan-1-ol
CID 64802128
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
N-(3-amino-2-methylphenyl)-4-(2-methylbutan-2-yloxy)butanamide
CID 28995516
N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N'-[3-(2-methylbutan-2-yloxy)propyl]pentanediamide
CID 130272018
N-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]acetamide
CID 88555245

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one?
The IUPAC name of 5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one (CID 88875177) is 5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one.
What is the SMILES notation for 5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one?
The canonical SMILES for 5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one is CCC(C)(C)OCCCC(=O)C(C)(CC)CC.
What is the InChIKey of 5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one?
The InChIKey is JDWCETAZMILKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-7-14(4,5)17-12-10-11-13(16)15(6,8-2)9-3/h7-12H2,1-6H3.
What are the key properties of 5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one?
5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one has a molecular weight of 242.40 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methyl-1-(2-methylbutan-2-yloxy)heptan-4-one is sourced from PubChem (CID 88875177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).