ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C10H13ClO3 — CID 11298898

IUPACethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Cl)CC1C
InChIInChI=1S/C10H13ClO3/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h5-6,9H,3-4H2,1-2H3
InChIKeyZFRYFDNORAKSPO-UHFFFAOYSA-N
MW216.66 g/mol
LogP1.90
Rot. Bonds2

About ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 11298898) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID11298898
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Nameethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Cl)CC1C
InChIInChI=1S/C10H13ClO3/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h5-6,9H,3-4H2,1-2H3
InChIKeyZFRYFDNORAKSPO-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 11298898) is ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Cl)CC1C.
What is the InChIKey of ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is ZFRYFDNORAKSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h5-6,9H,3-4H2,1-2H3.
What are the key properties of ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 216.66 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11298898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).