ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate

C13H16O2 — CID 14691748

IUPACethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C/C#CC1=CCCCC1
InChIInChI=1S/C13H16O2/c1-2-15-13(14)11-7-6-10-12-8-4-3-5-9-12/h7-8,11H,2-5,9H2,1H3/b11-7+
InChIKeyHLMUTTCLJKOUBN-YRNVUSSQSA-N
MW204.27 g/mol
LogP2.61
Rot. Bonds2

About ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate

ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate (PubChem CID 14691748) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate
PubChem CID14691748
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Nameethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C/C#CC1=CCCCC1
InChIInChI=1S/C13H16O2/c1-2-15-13(14)11-7-6-10-12-8-4-3-5-9-12/h7-8,11H,2-5,9H2,1H3/b11-7+
InChIKeyHLMUTTCLJKOUBN-YRNVUSSQSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate?
The IUPAC name of ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate (CID 14691748) is ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate.
What is the SMILES notation for ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate?
The canonical SMILES for ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate is CCOC(=O)/C=C/C#CC1=CCCCC1.
What is the InChIKey of ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate?
The InChIKey is HLMUTTCLJKOUBN-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-15-13(14)11-7-6-10-12-8-4-3-5-9-12/h7-8,11H,2-5,9H2,1H3/b11-7+.
What are the key properties of ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate?
ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate has a molecular weight of 204.27 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(cyclohexen-1-yl)pent-2-en-4-ynoate is sourced from PubChem (CID 14691748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).