4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one

C15H20O — CID 132560967

IUPAC4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one
SMILESCC(=O)CC[C@H]1[C@@H](C)[C@]1(C)c1ccccc1
InChIInChI=1S/C15H20O/c1-11(16)9-10-14-12(2)15(14,3)13-7-5-4-6-8-13/h4-8,12,14H,9-10H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyHEHOFRPWILIZJY-VHDGCEQUSA-N
MW216.32 g/mol
LogP3.58
Rot. Bonds4

About 4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one

4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one (PubChem CID 132560967) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one
PubChem CID132560967
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one
SMILESCC(=O)CC[C@H]1[C@@H](C)[C@]1(C)c1ccccc1
InChIInChI=1S/C15H20O/c1-11(16)9-10-14-12(2)15(14,3)13-7-5-4-6-8-13/h4-8,12,14H,9-10H2,1-3H3/t12-,14+,15-/m1/s1
InChIKeyHEHOFRPWILIZJY-VHDGCEQUSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.58
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)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one?
The IUPAC name of 4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one (CID 132560967) is 4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one.
What is the SMILES notation for 4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one?
The canonical SMILES for 4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one is CC(=O)CC[C@H]1[C@@H](C)[C@]1(C)c1ccccc1.
What is the InChIKey of 4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one?
The InChIKey is HEHOFRPWILIZJY-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H20O/c1-11(16)9-10-14-12(2)15(14,3)13-7-5-4-6-8-13/h4-8,12,14H,9-10H2,1-3H3/t12-,14+,15-/m1/s1.
What are the key properties of 4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one?
4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one has a molecular weight of 216.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3R)-2,3-dimethyl-2-phenylcyclopropyl]butan-2-one is sourced from PubChem (CID 132560967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).