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

C17H22O3 — CID 54229422

IUPAC1-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)C=O)C(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C17H22O3/c1-12(11-18)20-17(19)13(2)16(14-7-3-4-8-14)15-9-5-6-10-15/h7,9,11-12,16H,2-6,8,10H2,1H3
InChIKeyQIEKOODXXBUQAH-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.51
Rot. Bonds6

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

1-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate (PubChem CID 54229422) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Name1-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
PubChem CID54229422
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name1-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)C=O)C(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C17H22O3/c1-12(11-18)20-17(19)13(2)16(14-7-3-4-8-14)15-9-5-6-10-15/h7,9,11-12,16H,2-6,8,10H2,1H3
InChIKeyQIEKOODXXBUQAH-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-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate?
The IUPAC name of 1-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate (CID 54229422) is 1-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for 1-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate?
The canonical SMILES for 1-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate is C=C(C(=O)OC(C)C=O)C(C1=CCCC1)C1=CCCC1.
What is the InChIKey of 1-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate?
The InChIKey is QIEKOODXXBUQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-12(11-18)20-17(19)13(2)16(14-7-3-4-8-14)15-9-5-6-10-15/h7,9,11-12,16H,2-6,8,10H2,1H3.
What are the key properties of 1-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate?
1-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]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-oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 54229422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).