5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one

C17H32O — CID 59143481

IUPAC5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one
SMILESCC(C)(C)CC(=O)C(CCC1CC1)CC(C)(C)C
InChIInChI=1S/C17H32O/c1-16(2,3)11-14(10-9-13-7-8-13)15(18)12-17(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyYYRJAXHIGSUDBW-UHFFFAOYSA-N
MW252.44 g/mol
LogP5.23
Rot. Bonds6

About 5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one

5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one (PubChem CID 59143481) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is 5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one.

Molecular Properties

Compound Name5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one
PubChem CID59143481
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one
SMILESCC(C)(C)CC(=O)C(CCC1CC1)CC(C)(C)C
InChIInChI=1S/C17H32O/c1-16(2,3)11-14(10-9-13-7-8-13)15(18)12-17(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyYYRJAXHIGSUDBW-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one?
The IUPAC name of 5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one (CID 59143481) is 5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one.
What is the SMILES notation for 5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one?
The canonical SMILES for 5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one is CC(C)(C)CC(=O)C(CCC1CC1)CC(C)(C)C.
What is the InChIKey of 5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one?
The InChIKey is YYRJAXHIGSUDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O/c1-16(2,3)11-14(10-9-13-7-8-13)15(18)12-17(4,5)6/h13-14H,7-12H2,1-6H3.
What are the key properties of 5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one?
5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one has a molecular weight of 252.44 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylethyl)-2,2,7,7-tetramethyloctan-4-one is sourced from PubChem (CID 59143481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).