ethyl 3-but-3-enylcyclopentene-1-carboxylate

C12H18O2 — CID 10845499

IUPACethyl 3-but-3-enylcyclopentene-1-carboxylate
SMILESC=CCCC1C=C(C(=O)OCC)CC1
InChIInChI=1S/C12H18O2/c1-3-5-6-10-7-8-11(9-10)12(13)14-4-2/h3,9-10H,1,4-8H2,2H3
InChIKeyFCZXHCZVMMNGEC-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds5

About ethyl 3-but-3-enylcyclopentene-1-carboxylate

ethyl 3-but-3-enylcyclopentene-1-carboxylate (PubChem CID 10845499) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl 3-but-3-enylcyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-but-3-enylcyclopentene-1-carboxylate
PubChem CID10845499
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl 3-but-3-enylcyclopentene-1-carboxylate
SMILESC=CCCC1C=C(C(=O)OCC)CC1
InChIInChI=1S/C12H18O2/c1-3-5-6-10-7-8-11(9-10)12(13)14-4-2/h3,9-10H,1,4-8H2,2H3
InChIKeyFCZXHCZVMMNGEC-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-but-3-enylcyclopentene-1-carboxylate?
The IUPAC name of ethyl 3-but-3-enylcyclopentene-1-carboxylate (CID 10845499) is ethyl 3-but-3-enylcyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 3-but-3-enylcyclopentene-1-carboxylate?
The canonical SMILES for ethyl 3-but-3-enylcyclopentene-1-carboxylate is C=CCCC1C=C(C(=O)OCC)CC1.
What is the InChIKey of ethyl 3-but-3-enylcyclopentene-1-carboxylate?
The InChIKey is FCZXHCZVMMNGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-5-6-10-7-8-11(9-10)12(13)14-4-2/h3,9-10H,1,4-8H2,2H3.
What are the key properties of ethyl 3-but-3-enylcyclopentene-1-carboxylate?
ethyl 3-but-3-enylcyclopentene-1-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-but-3-enylcyclopentene-1-carboxylate is sourced from PubChem (CID 10845499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).