4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one

C17H24O — CID 132560968

IUPAC4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one
SMILESCC[C@@H]1[C@H](CCC(C)=O)[C@@]1(C)Cc1ccccc1
InChIInChI=1S/C17H24O/c1-4-15-16(11-10-13(2)18)17(15,3)12-14-8-6-5-7-9-14/h5-9,15-16H,4,10-12H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyZJQDYOLJBURDOF-IKGGRYGDSA-N
MW244.38 g/mol
LogP4.26
Rot. Bonds6

About 4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one

4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one (PubChem CID 132560968) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one
PubChem CID132560968
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one
SMILESCC[C@@H]1[C@H](CCC(C)=O)[C@@]1(C)Cc1ccccc1
InChIInChI=1S/C17H24O/c1-4-15-16(11-10-13(2)18)17(15,3)12-14-8-6-5-7-9-14/h5-9,15-16H,4,10-12H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyZJQDYOLJBURDOF-IKGGRYGDSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one?
The IUPAC name of 4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one (CID 132560968) is 4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one.
What is the SMILES notation for 4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one?
The canonical SMILES for 4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one is CC[C@@H]1[C@H](CCC(C)=O)[C@@]1(C)Cc1ccccc1.
What is the InChIKey of 4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one?
The InChIKey is ZJQDYOLJBURDOF-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H24O/c1-4-15-16(11-10-13(2)18)17(15,3)12-14-8-6-5-7-9-14/h5-9,15-16H,4,10-12H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of 4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one?
4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one has a molecular weight of 244.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3R)-2-benzyl-3-ethyl-2-methylcyclopropyl]butan-2-one is sourced from PubChem (CID 132560968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).