ethyl (E)-hex-2-en-4-ynoate

C8H10O2 — CID 15250166

IUPACethyl (E)-hex-2-en-4-ynoate
SMILESCC#C/C=C/C(=O)OCC
InChIInChI=1S/C8H10O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,4H2,1-2H3/b7-6+
InChIKeyDLJYVAJJKKQGFA-VOTSOKGWSA-N
MW138.17 g/mol
LogP1.13
Rot. Bonds2

About ethyl (E)-hex-2-en-4-ynoate

ethyl (E)-hex-2-en-4-ynoate (PubChem CID 15250166) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is ethyl (E)-hex-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (E)-hex-2-en-4-ynoate
PubChem CID15250166
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Nameethyl (E)-hex-2-en-4-ynoate
SMILESCC#C/C=C/C(=O)OCC
InChIInChI=1S/C8H10O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,4H2,1-2H3/b7-6+
InChIKeyDLJYVAJJKKQGFA-VOTSOKGWSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.13
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)-hex-2-en-4-ynoate?
The IUPAC name of ethyl (E)-hex-2-en-4-ynoate (CID 15250166) is ethyl (E)-hex-2-en-4-ynoate.
What is the SMILES notation for ethyl (E)-hex-2-en-4-ynoate?
The canonical SMILES for ethyl (E)-hex-2-en-4-ynoate is CC#C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-hex-2-en-4-ynoate?
The InChIKey is DLJYVAJJKKQGFA-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H10O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,4H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-hex-2-en-4-ynoate?
ethyl (E)-hex-2-en-4-ynoate has a molecular weight of 138.17 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-hex-2-en-4-ynoate is sourced from PubChem (CID 15250166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).