2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate

C8H10ClO2- — CID 139245839

IUPAC2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C(Cl)=C([O-])C1
InChIInChI=1S/C8H11ClO2/c1-8(2)3-5(10)7(9)6(11)4-8/h10H,3-4H2,1-2H3/p-1
InChIKeyDGNMCZASYCDCQQ-UHFFFAOYSA-M
MW173.62 g/mol
LogP1.19
Rot. Bonds

About 2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate

2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate (PubChem CID 139245839) has the molecular formula C8H10ClO2- and a molecular weight of 173.62 g/mol. Its IUPAC name is 2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate
PubChem CID139245839
Molecular FormulaC8H10ClO2-
Molecular Weight173.62 g/mol
Exact Mass173.04
IUPAC Name2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C(Cl)=C([O-])C1
InChIInChI=1S/C8H11ClO2/c1-8(2)3-5(10)7(9)6(11)4-8/h10H,3-4H2,1-2H3/p-1
InChIKeyDGNMCZASYCDCQQ-UHFFFAOYSA-M
XLogP1.19
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.62
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate?
The IUPAC name of 2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate (CID 139245839) is 2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate.
What is the SMILES notation for 2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate?
The canonical SMILES for 2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate is CC1(C)CC(=O)C(Cl)=C([O-])C1.
What is the InChIKey of 2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate?
The InChIKey is DGNMCZASYCDCQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11ClO2/c1-8(2)3-5(10)7(9)6(11)4-8/h10H,3-4H2,1-2H3/p-1.
What are the key properties of 2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate?
2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate has a molecular weight of 173.62 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,5-dimethyl-3-oxocyclohexen-1-olate is sourced from PubChem (CID 139245839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).