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

C16H22O2 — CID 68839057

IUPACethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C16H22O2/c1-3-18-16(17)12(2)15(13-8-4-5-9-13)14-10-6-7-11-14/h8,10,15H,2-7,9,11H2,1H3
InChIKeyYNVYHVAWTTYLGO-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.94
Rot. Bonds5

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

ethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate (PubChem CID 68839057) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
PubChem CID68839057
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nameethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C16H22O2/c1-3-18-16(17)12(2)15(13-8-4-5-9-13)14-10-6-7-11-14/h8,10,15H,2-7,9,11H2,1H3
InChIKeyYNVYHVAWTTYLGO-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate (CID 68839057) is ethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(C1=CCCC1)C1=CCCC1.
What is the InChIKey of ethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate?
The InChIKey is YNVYHVAWTTYLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-18-16(17)12(2)15(13-8-4-5-9-13)14-10-6-7-11-14/h8,10,15H,2-7,9,11H2,1H3.
What are the key properties of ethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate?
ethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 68839057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).