2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate

C16H22O4 — CID 68643707

IUPAC2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate
SMILESCC=CC(=O)OCC(OC1=CCCC1)OC1=CCCC1
InChIInChI=1S/C16H22O4/c1-2-7-15(17)18-12-16(19-13-8-3-4-9-13)20-14-10-5-6-11-14/h2,7-8,10,16H,3-6,9,11-12H2,1H3
InChIKeyRNJBFVWHDVAKDB-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.60
Rot. Bonds7

About 2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate

2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate (PubChem CID 68643707) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate.

Molecular Properties

Compound Name2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate
PubChem CID68643707
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate
SMILESCC=CC(=O)OCC(OC1=CCCC1)OC1=CCCC1
InChIInChI=1S/C16H22O4/c1-2-7-15(17)18-12-16(19-13-8-3-4-9-13)20-14-10-5-6-11-14/h2,7-8,10,16H,3-6,9,11-12H2,1H3
InChIKeyRNJBFVWHDVAKDB-UHFFFAOYSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate?
The IUPAC name of 2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate (CID 68643707) is 2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate.
What is the SMILES notation for 2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate?
The canonical SMILES for 2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate is CC=CC(=O)OCC(OC1=CCCC1)OC1=CCCC1.
What is the InChIKey of 2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate?
The InChIKey is RNJBFVWHDVAKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-7-15(17)18-12-16(19-13-8-3-4-9-13)20-14-10-5-6-11-14/h2,7-8,10,16H,3-6,9,11-12H2,1H3.
What are the key properties of 2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate?
2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(cyclopenten-1-yloxy)ethyl but-2-enoate is sourced from PubChem (CID 68643707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).