ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate

C14H22O3 — CID 13372544

IUPACethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate
SMILESCCCCCC1=C(C)C(C(=O)OCC)CC1=O
InChIInChI=1S/C14H22O3/c1-4-6-7-8-11-10(3)12(9-13(11)15)14(16)17-5-2/h12H,4-9H2,1-3H3
InChIKeyOCKJYBVJRNXHPB-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds6

About ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate

ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate (PubChem CID 13372544) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate
PubChem CID13372544
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate
SMILESCCCCCC1=C(C)C(C(=O)OCC)CC1=O
InChIInChI=1S/C14H22O3/c1-4-6-7-8-11-10(3)12(9-13(11)15)14(16)17-5-2/h12H,4-9H2,1-3H3
InChIKeyOCKJYBVJRNXHPB-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate (CID 13372544) is ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate is CCCCCC1=C(C)C(C(=O)OCC)CC1=O.
What is the InChIKey of ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate?
The InChIKey is OCKJYBVJRNXHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-6-7-8-11-10(3)12(9-13(11)15)14(16)17-5-2/h12H,4-9H2,1-3H3.
What are the key properties of ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate?
ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 13372544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).