(2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate

C10H13ClO3 — CID 71519477

IUPAC(2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1=C(Cl)C(=O)CCC1
InChIInChI=1S/C10H13ClO3/c1-6(2)10(13)14-8-5-3-4-7(12)9(8)11/h6H,3-5H2,1-2H3
InChIKeyYRWPTEHWYJVKBB-UHFFFAOYSA-N
MW216.66 g/mol
LogP2.39
Rot. Bonds2

About (2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate

(2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate (PubChem CID 71519477) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is (2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate
PubChem CID71519477
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name(2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1=C(Cl)C(=O)CCC1
InChIInChI=1S/C10H13ClO3/c1-6(2)10(13)14-8-5-3-4-7(12)9(8)11/h6H,3-5H2,1-2H3
InChIKeyYRWPTEHWYJVKBB-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 52.39
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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Related Compounds

2-chloro-3-methylcyclohex-2-en-1-one
CID 11137294
(2-acetyl-3-oxocyclohexen-1-yl) acetate
CID 101237580
[2-(diacetylamino)cyclopenten-1-yl] acetate
CID 134935674
3-amino-2-(2-methylpropanimidoyl)cyclohex-2-en-1-one
CID 145188054
(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate
CID 71517027
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
(2-oxocyclopentyl) 2-methylpropanoate
CID 118886288
[2-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-3-oxocyclohexen-1-yl] ethyl carbonate
CID 59067764
(2-chlorocyclobuten-1-yl) acetate
CID 19887274
2,3-dimethoxycyclohex-2-en-1-one
CID 130030041
2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
CID 158531615
(2-methyl-6-oxocyclohexen-1-yl)methyl acetate
CID 15871490

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate?
The IUPAC name of (2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate (CID 71519477) is (2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate.
What is the SMILES notation for (2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate?
The canonical SMILES for (2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate is CC(C)C(=O)OC1=C(Cl)C(=O)CCC1.
What is the InChIKey of (2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate?
The InChIKey is YRWPTEHWYJVKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-6(2)10(13)14-8-5-3-4-7(12)9(8)11/h6H,3-5H2,1-2H3.
What are the key properties of (2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate?
(2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate has a molecular weight of 216.66 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-oxocyclohexen-1-yl) 2-methylpropanoate is sourced from PubChem (CID 71519477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).