methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate

C11H13ClO3 — CID 13332540

IUPACmethyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(CCCCl)C=CC=CC1=O
InChIInChI=1S/C11H13ClO3/c1-15-10(14)11(7-4-8-12)6-3-2-5-9(11)13/h2-3,5-6H,4,7-8H2,1H3
InChIKeyQDJPZPUSJPJVDH-UHFFFAOYSA-N
MW228.68 g/mol
LogP1.86
Rot. Bonds4

About methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate

methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate (PubChem CID 13332540) has the molecular formula C11H13ClO3 and a molecular weight of 228.68 g/mol. Its IUPAC name is methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate
PubChem CID13332540
Molecular FormulaC11H13ClO3
Molecular Weight228.68 g/mol
Exact Mass228.06
IUPAC Namemethyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(CCCCl)C=CC=CC1=O
InChIInChI=1S/C11H13ClO3/c1-15-10(14)11(7-4-8-12)6-3-2-5-9(11)13/h2-3,5-6H,4,7-8H2,1H3
InChIKeyQDJPZPUSJPJVDH-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate (CID 13332540) is methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(CCCCl)C=CC=CC1=O.
What is the InChIKey of methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is QDJPZPUSJPJVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-15-10(14)11(7-4-8-12)6-3-2-5-9(11)13/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate?
methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 228.68 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 13332540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).