5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one

C12H19ClO — CID 129083427

IUPAC5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1=CCC(CCCCl)C(C)(C)C1=O
InChIInChI=1S/C12H19ClO/c1-9-6-7-10(5-4-8-13)12(2,3)11(9)14/h6,10H,4-5,7-8H2,1-3H3
InChIKeyIGLHCZLVBIHJDN-UHFFFAOYSA-N
MW214.74 g/mol
LogP3.57
Rot. Bonds3

About 5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one

5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one (PubChem CID 129083427) has the molecular formula C12H19ClO and a molecular weight of 214.74 g/mol. Its IUPAC name is 5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one
PubChem CID129083427
Molecular FormulaC12H19ClO
Molecular Weight214.74 g/mol
Exact Mass214.11
IUPAC Name5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1=CCC(CCCCl)C(C)(C)C1=O
InChIInChI=1S/C12H19ClO/c1-9-6-7-10(5-4-8-13)12(2,3)11(9)14/h6,10H,4-5,7-8H2,1-3H3
InChIKeyIGLHCZLVBIHJDN-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of 5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one (CID 129083427) is 5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one is CC1=CCC(CCCCl)C(C)(C)C1=O.
What is the InChIKey of 5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one?
The InChIKey is IGLHCZLVBIHJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO/c1-9-6-7-10(5-4-8-13)12(2,3)11(9)14/h6,10H,4-5,7-8H2,1-3H3.
What are the key properties of 5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one?
5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one has a molecular weight of 214.74 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-2,6,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 129083427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).