5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one

C17H32O2 — CID 68549923

IUPAC5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one
SMILESCC(=O)CCC(C)(C)OC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C17H32O2/c1-13(18)9-11-17(5,6)19-14(2)15-8-7-10-16(3,4)12-15/h14-15H,7-12H2,1-6H3
InChIKeyVWPSECCYANRWBG-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.76
Rot. Bonds6

About 5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one

5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one (PubChem CID 68549923) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one.

Molecular Properties

Compound Name5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one
PubChem CID68549923
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one
SMILESCC(=O)CCC(C)(C)OC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C17H32O2/c1-13(18)9-11-17(5,6)19-14(2)15-8-7-10-16(3,4)12-15/h14-15H,7-12H2,1-6H3
InChIKeyVWPSECCYANRWBG-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one?
The IUPAC name of 5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one (CID 68549923) is 5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one.
What is the SMILES notation for 5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one?
The canonical SMILES for 5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one is CC(=O)CCC(C)(C)OC(C)C1CCCC(C)(C)C1.
What is the InChIKey of 5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one?
The InChIKey is VWPSECCYANRWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-13(18)9-11-17(5,6)19-14(2)15-8-7-10-16(3,4)12-15/h14-15H,7-12H2,1-6H3.
What are the key properties of 5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one?
5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one has a molecular weight of 268.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,3-dimethylcyclohexyl)ethoxy]-5-methylhexan-2-one is sourced from PubChem (CID 68549923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).