[1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate

C16H20O3 — CID 88522712

IUPAC[1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OC(CC=O)(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C16H20O3/c1-2-15(18)19-16(11-12-17,13-7-3-4-8-13)14-9-5-6-10-14/h2,7,9,12H,1,3-6,8,10-11H2
InChIKeyUAVKWNBBRHWJKP-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.26
Rot. Bonds6

About [1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate

[1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate (PubChem CID 88522712) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is [1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate.

Molecular Properties

Compound Name[1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate
PubChem CID88522712
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name[1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OC(CC=O)(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C16H20O3/c1-2-15(18)19-16(11-12-17,13-7-3-4-8-13)14-9-5-6-10-14/h2,7,9,12H,1,3-6,8,10-11H2
InChIKeyUAVKWNBBRHWJKP-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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 [1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate?
The IUPAC name of [1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate (CID 88522712) is [1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate.
What is the SMILES notation for [1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate?
The canonical SMILES for [1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate is C=CC(=O)OC(CC=O)(C1=CCCC1)C1=CCCC1.
What is the InChIKey of [1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate?
The InChIKey is UAVKWNBBRHWJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-15(18)19-16(11-12-17,13-7-3-4-8-13)14-9-5-6-10-14/h2,7,9,12H,1,3-6,8,10-11H2.
What are the key properties of [1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate?
[1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate has a molecular weight of 260.33 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate is sourced from PubChem (CID 88522712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).