[1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate

C16H20O3 — CID 140988349

IUPAC[1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C=O)(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C16H20O3/c1-12(2)15(18)19-16(11-17,13-7-3-4-8-13)14-9-5-6-10-14/h7,9,11H,1,3-6,8,10H2,2H3
InChIKeyCXRNYAVONHWXAS-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.26
Rot. Bonds5

About [1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate

[1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 140988349) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is [1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID140988349
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name[1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C=O)(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C16H20O3/c1-12(2)15(18)19-16(11-17,13-7-3-4-8-13)14-9-5-6-10-14/h7,9,11H,1,3-6,8,10H2,2H3
InChIKeyCXRNYAVONHWXAS-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

(1S,2E,6S,8S,11Z)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carbaldehyde
CID 10903636
[1,1-Di(cyclopenten-1-yl)-2-oxoethyl] prop-2-enoate
CID 21269453
1-Oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
CID 54229422
2-Oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
CID 54296843
[1,3-Di(cyclopenten-1-yl)-2-methyl-1-oxopropan-2-yl] prop-2-enoate
CID 67938171
[1,2-Di(cyclopenten-1-yl)-1-oxopropan-2-yl] prop-2-enoate
CID 67938353
[1,1-Di(cyclopenten-1-yl)-2-oxopropyl] prop-2-enoate
CID 67938467
methyl (E)-5-(1-butoxycyclohexyl)-3-methyl-5-oxopent-2-enoate
CID 68061746
Ethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
CID 68839057
2-Oxoethyl 2,3-dicyclopentylprop-2-enoate
CID 87739157
[1,1-Di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate
CID 88522629
[1,1-Di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate
CID 88522712

Frequently Asked Questions

What is the IUPAC name of [1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate (CID 140988349) is [1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C=O)(C1=CCCC1)C1=CCCC1.
What is the InChIKey of [1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is CXRNYAVONHWXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-12(2)15(18)19-16(11-17,13-7-3-4-8-13)14-9-5-6-10-14/h7,9,11H,1,3-6,8,10H2,2H3.
What are the key properties of [1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate?
[1,1-di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 260.33 g/mol, XLogP of 3.26, 5 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-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 140988349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).