3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione

C11H17ClO2 — CID 131214336

IUPAC3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H]1CCCC[C@H]1Cl
InChIInChI=1S/C11H17ClO2/c1-7(13)11(8(2)14)9-5-3-4-6-10(9)12/h9-11H,3-6H2,1-2H3/t9-,10-/m1/s1
InChIKeyPVRBKNDLLHIMOX-NXEZZACHSA-N
MW216.71 g/mol
LogP2.58
Rot. Bonds3

About 3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione

3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione (PubChem CID 131214336) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is 3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione
PubChem CID131214336
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Name3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H]1CCCC[C@H]1Cl
InChIInChI=1S/C11H17ClO2/c1-7(13)11(8(2)14)9-5-3-4-6-10(9)12/h9-11H,3-6H2,1-2H3/t9-,10-/m1/s1
InChIKeyPVRBKNDLLHIMOX-NXEZZACHSA-N
XLogP2.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione?
The IUPAC name of 3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione (CID 131214336) is 3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione?
The canonical SMILES for 3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione is CC(=O)C(C(C)=O)[C@@H]1CCCC[C@H]1Cl.
What is the InChIKey of 3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione?
The InChIKey is PVRBKNDLLHIMOX-NXEZZACHSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-7(13)11(8(2)14)9-5-3-4-6-10(9)12/h9-11H,3-6H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione?
3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione has a molecular weight of 216.71 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-chlorocyclohexyl]pentane-2,4-dione is sourced from PubChem (CID 131214336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).