2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one

C13H24O2 — CID 130457336

IUPAC2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one
SMILESCCCCC(CC)C(=O)C1CC(C)(O)C1
InChIInChI=1S/C13H24O2/c1-4-6-7-10(5-2)12(14)11-8-13(3,15)9-11/h10-11,15H,4-9H2,1-3H3
InChIKeySATWQQMBYNPXGQ-UHFFFAOYSA-N
MW212.33 g/mol
LogP2.93
Rot. Bonds6

About 2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one

2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one (PubChem CID 130457336) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one
PubChem CID130457336
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one
SMILESCCCCC(CC)C(=O)C1CC(C)(O)C1
InChIInChI=1S/C13H24O2/c1-4-6-7-10(5-2)12(14)11-8-13(3,15)9-11/h10-11,15H,4-9H2,1-3H3
InChIKeySATWQQMBYNPXGQ-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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tetrakis(2-ethylhexanoic acid);hafnium
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2-ethylhexanoic acid;palladium(2+)
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cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
bis(2-ethylhexanoic acid);manganese(3+)
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bis(2-ethylhexanoic acid);manganese
CID 173402583
cyclohexane;2-ethylhexanoic acid;nickel
CID 174366727

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one?
The IUPAC name of 2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one (CID 130457336) is 2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one.
What is the SMILES notation for 2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one?
The canonical SMILES for 2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one is CCCCC(CC)C(=O)C1CC(C)(O)C1.
What is the InChIKey of 2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one?
The InChIKey is SATWQQMBYNPXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-6-7-10(5-2)12(14)11-8-13(3,15)9-11/h10-11,15H,4-9H2,1-3H3.
What are the key properties of 2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one?
2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one has a molecular weight of 212.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-hydroxy-3-methylcyclobutyl)hexan-1-one is sourced from PubChem (CID 130457336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).