ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate

C11H15ClO3 — CID 14977335

IUPACethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC(CCCCl)=CC1=O
InChIInChI=1S/C11H15ClO3/c1-2-15-11(14)9-6-8(4-3-5-12)7-10(9)13/h7,9H,2-6H2,1H3
InChIKeyPOONSKCQCSKLQO-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.08
Rot. Bonds5

About ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate

ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 14977335) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate
PubChem CID14977335
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Nameethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC(CCCCl)=CC1=O
InChIInChI=1S/C11H15ClO3/c1-2-15-11(14)9-6-8(4-3-5-12)7-10(9)13/h7,9H,2-6H2,1H3
InChIKeyPOONSKCQCSKLQO-UHFFFAOYSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.08
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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Related Compounds

ethyl (1R)-2-oxocyclohex-3-ene-1-carboxylate
CID 134856361
3-ethoxycyclohex-2-en-1-one;ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate
CID 159519277
ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
CID 99120663
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 21191717
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl (3S)-4-oxooxolane-3-carboxylate
CID 86333448
ethyl (2R)-4-oxo-2,3-dihydropyran-2-carboxylate
CID 86331891
ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate
CID 139889614
diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate
CID 132821028

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate (CID 14977335) is ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate is CCOC(=O)C1CC(CCCCl)=CC1=O.
What is the InChIKey of ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is POONSKCQCSKLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3/c1-2-15-11(14)9-6-8(4-3-5-12)7-10(9)13/h7,9H,2-6H2,1H3.
What are the key properties of ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate?
ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 230.69 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloropropyl)-2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 14977335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).