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

C12H17ClO3 — CID 100922301

IUPAC(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate
SMILESCCCC(=O)OC1=C(Cl)C(=O)CC(C)(C)C1
InChIInChI=1S/C12H17ClO3/c1-4-5-10(15)16-9-7-12(2,3)6-8(14)11(9)13/h4-7H2,1-3H3
InChIKeyORMBTBXDGKZQPS-UHFFFAOYSA-N
MW244.72 g/mol
LogP3.17
Rot. Bonds3

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

(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate (PubChem CID 100922301) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate.

Molecular Properties

Compound Name(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate
PubChem CID100922301
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate
SMILESCCCC(=O)OC1=C(Cl)C(=O)CC(C)(C)C1
InChIInChI=1S/C12H17ClO3/c1-4-5-10(15)16-9-7-12(2,3)6-8(14)11(9)13/h4-7H2,1-3H3
InChIKeyORMBTBXDGKZQPS-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 53.17
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) butanoate?
The IUPAC name of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate (CID 100922301) is (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate.
What is the SMILES notation for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate?
The canonical SMILES for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate is CCCC(=O)OC1=C(Cl)C(=O)CC(C)(C)C1.
What is the InChIKey of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate?
The InChIKey is ORMBTBXDGKZQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-4-5-10(15)16-9-7-12(2,3)6-8(14)11(9)13/h4-7H2,1-3H3.
What are the key properties of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate?
(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) butanoate has a molecular weight of 244.72 g/mol, XLogP of 3.17, 3 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) butanoate is sourced from PubChem (CID 100922301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).