methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate

C11H13ClO3 — CID 13082851

IUPACmethyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate
SMILESC=C(Cl)CC1(C(=O)OC)CC=CC(=O)C1
InChIInChI=1S/C11H13ClO3/c1-8(12)6-11(10(14)15-2)5-3-4-9(13)7-11/h3-4H,1,5-7H2,2H3
InChIKeyNFZDGTIDYWYZNQ-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.21
Rot. Bonds3

About methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate

methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate (PubChem CID 13082851) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate
PubChem CID13082851
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Namemethyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate
SMILESC=C(Cl)CC1(C(=O)OC)CC=CC(=O)C1
InChIInChI=1S/C11H13ClO3/c1-8(12)6-11(10(14)15-2)5-3-4-9(13)7-11/h3-4H,1,5-7H2,2H3
InChIKeyNFZDGTIDYWYZNQ-UHFFFAOYSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate (CID 13082851) is methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate is C=C(Cl)CC1(C(=O)OC)CC=CC(=O)C1.
What is the InChIKey of methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is NFZDGTIDYWYZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-8(12)6-11(10(14)15-2)5-3-4-9(13)7-11/h3-4H,1,5-7H2,2H3.
What are the key properties of methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate?
methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 228.67 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloroprop-2-enyl)-5-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 13082851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).