4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one

C12H20Br2O — CID 156792430

IUPAC4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one
SMILESCCCCCC1[C@H](CCC(C)=O)C1(Br)Br
InChIInChI=1S/C12H20Br2O/c1-3-4-5-6-10-11(12(10,13)14)8-7-9(2)15/h10-11H,3-8H2,1-2H3/t10?,11-/m0/s1
InChIKeyMKYCKTVIKQJPTA-DTIOYNMSSA-N
MW340.10 g/mol
LogP4.67
Rot. Bonds7

About 4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one

4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one (PubChem CID 156792430) has the molecular formula C12H20Br2O and a molecular weight of 340.10 g/mol. Its IUPAC name is 4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one.

Molecular Properties

Compound Name4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one
PubChem CID156792430
Molecular FormulaC12H20Br2O
Molecular Weight340.10 g/mol
Exact Mass337.99
IUPAC Name4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one
SMILESCCCCCC1[C@H](CCC(C)=O)C1(Br)Br
InChIInChI=1S/C12H20Br2O/c1-3-4-5-6-10-11(12(10,13)14)8-7-9(2)15/h10-11H,3-8H2,1-2H3/t10?,11-/m0/s1
InChIKeyMKYCKTVIKQJPTA-DTIOYNMSSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.10
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one?
The IUPAC name of 4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one (CID 156792430) is 4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one.
What is the SMILES notation for 4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one?
The canonical SMILES for 4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one is CCCCCC1[C@H](CCC(C)=O)C1(Br)Br.
What is the InChIKey of 4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one?
The InChIKey is MKYCKTVIKQJPTA-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H20Br2O/c1-3-4-5-6-10-11(12(10,13)14)8-7-9(2)15/h10-11H,3-8H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of 4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one?
4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one has a molecular weight of 340.10 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2,2-dibromo-3-pentylcyclopropyl]butan-2-one is sourced from PubChem (CID 156792430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).