(3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one

C13H23BrO — CID 57336724

IUPAC(3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)C[C@H]1CCCCCBr
InChIInChI=1S/C13H23BrO/c1-13(2)8-7-12(15)10-11(13)6-4-3-5-9-14/h11H,3-10H2,1-2H3/t11-/m1/s1
InChIKeyDHRSTTYZWLVGPP-LLVKDONJSA-N
MW275.23 g/mol
LogP4.34
Rot. Bonds5

About (3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one

(3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one (PubChem CID 57336724) has the molecular formula C13H23BrO and a molecular weight of 275.23 g/mol. Its IUPAC name is (3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one
PubChem CID57336724
Molecular FormulaC13H23BrO
Molecular Weight275.23 g/mol
Exact Mass274.09
IUPAC Name(3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)C[C@H]1CCCCCBr
InChIInChI=1S/C13H23BrO/c1-13(2)8-7-12(15)10-11(13)6-4-3-5-9-14/h11H,3-10H2,1-2H3/t11-/m1/s1
InChIKeyDHRSTTYZWLVGPP-LLVKDONJSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 54.34
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one?
The IUPAC name of (3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one (CID 57336724) is (3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for (3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for (3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one is CC1(C)CCC(=O)C[C@H]1CCCCCBr.
What is the InChIKey of (3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one?
The InChIKey is DHRSTTYZWLVGPP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23BrO/c1-13(2)8-7-12(15)10-11(13)6-4-3-5-9-14/h11H,3-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one?
(3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one has a molecular weight of 275.23 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-bromopentyl)-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 57336724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).