5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione

C12H16Cl2O2 — CID 162720992

IUPAC5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione
SMILESCC(C)CC1C(=O)C(C(C)Cl)C(=O)C=C1Cl
InChIInChI=1S/C12H16Cl2O2/c1-6(2)4-8-9(14)5-10(15)11(7(3)13)12(8)16/h5-8,11H,4H2,1-3H3
InChIKeyLGPVDNDUGMINCV-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.17
Rot. Bonds3

About 5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione

5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione (PubChem CID 162720992) has the molecular formula C12H16Cl2O2 and a molecular weight of 263.16 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione
PubChem CID162720992
Molecular FormulaC12H16Cl2O2
Molecular Weight263.16 g/mol
Exact Mass262.05
IUPAC Name5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione
SMILESCC(C)CC1C(=O)C(C(C)Cl)C(=O)C=C1Cl
InChIInChI=1S/C12H16Cl2O2/c1-6(2)4-8-9(14)5-10(15)11(7(3)13)12(8)16/h5-8,11H,4H2,1-3H3
InChIKeyLGPVDNDUGMINCV-UHFFFAOYSA-N
XLogP3.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.17
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 5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione (CID 162720992) is 5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione is CC(C)CC1C(=O)C(C(C)Cl)C(=O)C=C1Cl.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione?
The InChIKey is LGPVDNDUGMINCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O2/c1-6(2)4-8-9(14)5-10(15)11(7(3)13)12(8)16/h5-8,11H,4H2,1-3H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione?
5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione has a molecular weight of 263.16 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-chloroethyl)-6-(2-methylpropyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 162720992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).