4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one

C15H30O2 — CID 166943208

IUPAC4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one
SMILESCCCC(C)(CC)OC(C)C(=O)C(CC)CC
InChIInChI=1S/C15H30O2/c1-7-11-15(6,10-4)17-12(5)14(16)13(8-2)9-3/h12-13H,7-11H2,1-6H3
InChIKeyADGKKUFAXGMDCQ-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.37
Rot. Bonds9

About 4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one

4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one (PubChem CID 166943208) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one.

Molecular Properties

Compound Name4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one
PubChem CID166943208
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one
SMILESCCCC(C)(CC)OC(C)C(=O)C(CC)CC
InChIInChI=1S/C15H30O2/c1-7-11-15(6,10-4)17-12(5)14(16)13(8-2)9-3/h12-13H,7-11H2,1-6H3
InChIKeyADGKKUFAXGMDCQ-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

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Related Compounds

1-(3-methylhexan-3-yloxy)ethanol
CID 87753364
5-tert-butyl-3,7-diethylnonane-4,6-dione
CID 19371353
4-methylheptan-4-yl acetate
CID 58165665
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
4-ethyl-4-methyl-2-(3-methylpentan-3-yloxy)hexan-3-one
CID 89030369
3-methylhexan-3-yl prop-2-enoate
CID 87498844
3,5-diethylnonan-4-one
CID 115785527
3-methylhexan-3-yl 2-cyanoacetate
CID 73011798
(2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one
CID 155010847
3,7-diethyl-5-propan-2-ylnonane-4,6-dione
CID 19371371
O-(3-methylhexan-3-yl)hydroxylamine
CID 163872522
3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one
CID 116709844

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one?
The IUPAC name of 4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one (CID 166943208) is 4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one.
What is the SMILES notation for 4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one?
The canonical SMILES for 4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one is CCCC(C)(CC)OC(C)C(=O)C(CC)CC.
What is the InChIKey of 4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one?
The InChIKey is ADGKKUFAXGMDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-7-11-15(6,10-4)17-12(5)14(16)13(8-2)9-3/h12-13H,7-11H2,1-6H3.
What are the key properties of 4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one?
4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-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 4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one is sourced from PubChem (CID 166943208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).