(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate

C11H15ClO3 — CID 11075244

IUPAC(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate
SMILESCCC(=O)OC1=C(Cl)C(=O)CC(C)(C)C1
InChIInChI=1S/C11H15ClO3/c1-4-9(14)15-8-6-11(2,3)5-7(13)10(8)12/h4-6H2,1-3H3
InChIKeyZDOWITBCLHFDSV-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.78
Rot. Bonds2

About (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate

(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate (PubChem CID 11075244) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate.

Molecular Properties

Compound Name(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate
PubChem CID11075244
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Name(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate
SMILESCCC(=O)OC1=C(Cl)C(=O)CC(C)(C)C1
InChIInChI=1S/C11H15ClO3/c1-4-9(14)15-8-6-11(2,3)5-7(13)10(8)12/h4-6H2,1-3H3
InChIKeyZDOWITBCLHFDSV-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-yl) propanoate?
The IUPAC name of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate (CID 11075244) is (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate.
What is the SMILES notation for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate?
The canonical SMILES for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate is CCC(=O)OC1=C(Cl)C(=O)CC(C)(C)C1.
What is the InChIKey of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate?
The InChIKey is ZDOWITBCLHFDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3/c1-4-9(14)15-8-6-11(2,3)5-7(13)10(8)12/h4-6H2,1-3H3.
What are the key properties of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate?
(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate has a molecular weight of 230.69 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) propanoate is sourced from PubChem (CID 11075244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).