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

C17H22O3 — CID 88522629

IUPAC[1,1-di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OC(C1=CCCC1)(C1=CCCC1)C(C)C=O
InChIInChI=1S/C17H22O3/c1-3-16(19)20-17(13(2)12-18,14-8-4-5-9-14)15-10-6-7-11-15/h3,8,10,12-13H,1,4-7,9,11H2,2H3
InChIKeyRFWSIPQRZPGOJH-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.51
Rot. Bonds6

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

[1,1-di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate (PubChem CID 88522629) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [1,1-di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate.

Molecular Properties

Compound Name[1,1-di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate
PubChem CID88522629
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[1,1-di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OC(C1=CCCC1)(C1=CCCC1)C(C)C=O
InChIInChI=1S/C17H22O3/c1-3-16(19)20-17(13(2)12-18,14-8-4-5-9-14)15-10-6-7-11-15/h3,8,10,12-13H,1,4-7,9,11H2,2H3
InChIKeyRFWSIPQRZPGOJH-UHFFFAOYSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.51
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)-2-methyl-3-oxopropyl] prop-2-enoate?
The IUPAC name of [1,1-di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate (CID 88522629) is [1,1-di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate.
What is the SMILES notation for [1,1-di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate?
The canonical SMILES for [1,1-di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate is C=CC(=O)OC(C1=CCCC1)(C1=CCCC1)C(C)C=O.
What is the InChIKey of [1,1-di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate?
The InChIKey is RFWSIPQRZPGOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-16(19)20-17(13(2)12-18,14-8-4-5-9-14)15-10-6-7-11-15/h3,8,10,12-13H,1,4-7,9,11H2,2H3.
What are the key properties of [1,1-di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate?
[1,1-di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate has a molecular weight of 274.36 g/mol, XLogP of 3.51, 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)-2-methyl-3-oxopropyl] prop-2-enoate is sourced from PubChem (CID 88522629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).