5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one

C16H32O2 — CID 89154146

IUPAC5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one
SMILESCCC(C)(CC)OC(C)CC(=O)C(C)(CC)CC
InChIInChI=1S/C16H32O2/c1-8-15(6,9-2)14(17)12-13(5)18-16(7,10-3)11-4/h13H,8-12H2,1-7H3
InChIKeyNALNSFYUQSMKJY-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.76
Rot. Bonds9

About 5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one

5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one (PubChem CID 89154146) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one.

Molecular Properties

Compound Name5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one
PubChem CID89154146
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one
SMILESCCC(C)(CC)OC(C)CC(=O)C(C)(CC)CC
InChIInChI=1S/C16H32O2/c1-8-15(6,9-2)14(17)12-13(5)18-16(7,10-3)11-4/h13H,8-12H2,1-7H3
InChIKeyNALNSFYUQSMKJY-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-4-methyl-2-(3-methylpentan-3-yloxy)hexan-3-one
CID 89030369
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
4-ethyl-4-methyl-3-oxohexanoic acid
CID 10511393
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
6-ethyl-6-methyloctane-2,5-dione
CID 90109634
methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate
CID 167377037
1-(3-methylhexan-3-yloxy)ethanol
CID 87753364
4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one
CID 166943208
2-methyl-2-(4-methylpentan-2-yloxy)butanoic acid
CID 114987810
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
(3R)-3-(trifluoromethoxy)butanoic acid
CID 107876657
2-(iodomethyl)-2-methylbutanoic acid
CID 155784783

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one?
The IUPAC name of 5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one (CID 89154146) is 5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one.
What is the SMILES notation for 5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one?
The canonical SMILES for 5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one is CCC(C)(CC)OC(C)CC(=O)C(C)(CC)CC.
What is the InChIKey of 5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one?
The InChIKey is NALNSFYUQSMKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-8-15(6,9-2)14(17)12-13(5)18-16(7,10-3)11-4/h13H,8-12H2,1-7H3.
What are the key properties of 5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one?
5-ethyl-5-methyl-2-(3-methylpentan-3-yloxy)heptan-4-one has a molecular weight of 256.43 g/mol, XLogP of 4.76, 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-2-(3-methylpentan-3-yloxy)heptan-4-one is sourced from PubChem (CID 89154146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).