5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

C10H13ClO2 — CID 67524164

IUPAC5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCC1(C)C(=O)C=C(Cl)C(C)(C)C1=O
InChIInChI=1S/C10H13ClO2/c1-9(2)6(11)5-7(12)10(3,4)8(9)13/h5H,1-4H3
InChIKeyXANCPBUMIZBIAH-UHFFFAOYSA-N
MW200.66 g/mol
LogP2.31
Rot. Bonds

About 5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 67524164) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is 5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID67524164
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCC1(C)C(=O)C=C(Cl)C(C)(C)C1=O
InChIInChI=1S/C10H13ClO2/c1-9(2)6(11)5-7(12)10(3,4)8(9)13/h5H,1-4H3
InChIKeyXANCPBUMIZBIAH-UHFFFAOYSA-N
XLogP2.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 67524164) is 5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is CC1(C)C(=O)C=C(Cl)C(C)(C)C1=O.
What is the InChIKey of 5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is XANCPBUMIZBIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-9(2)6(11)5-7(12)10(3,4)8(9)13/h5H,1-4H3.
What are the key properties of 5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 200.66 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 67524164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).