2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate

C16H20O3 — CID 54296843

IUPAC2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC=O)C(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C16H20O3/c1-12(16(18)19-11-10-17)15(13-6-2-3-7-13)14-8-4-5-9-14/h6,8,10,15H,1-5,7,9,11H2
InChIKeySBJJXQMJYBYTGH-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.12
Rot. Bonds6

About 2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate

2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate (PubChem CID 54296843) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Name2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
PubChem CID54296843
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC=O)C(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C16H20O3/c1-12(16(18)19-11-10-17)15(13-6-2-3-7-13)14-8-4-5-9-14/h6,8,10,15H,1-5,7,9,11H2
InChIKeySBJJXQMJYBYTGH-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate?
The IUPAC name of 2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate (CID 54296843) is 2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for 2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate?
The canonical SMILES for 2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate is C=C(C(=O)OCC=O)C(C1=CCCC1)C1=CCCC1.
What is the InChIKey of 2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate?
The InChIKey is SBJJXQMJYBYTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-12(16(18)19-11-10-17)15(13-6-2-3-7-13)14-8-4-5-9-14/h6,8,10,15H,1-5,7,9,11H2.
What are the key properties of 2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate?
2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate has a molecular weight of 260.33 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 54296843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).