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

C11H16O2 — CID 134989580

IUPACethyl (E)-non-4-en-2-ynoate
SMILESCCCC/C=C/C#CC(=O)OCC
InChIInChI=1S/C11H16O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h7-8H,3-6H2,1-2H3/b8-7+
InChIKeyNDXQYFBXCUHJND-BQYQJAHWSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds4

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

ethyl (E)-non-4-en-2-ynoate (PubChem CID 134989580) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl (E)-non-4-en-2-ynoate.

Molecular Properties

Compound Nameethyl (E)-non-4-en-2-ynoate
PubChem CID134989580
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl (E)-non-4-en-2-ynoate
SMILESCCCC/C=C/C#CC(=O)OCC
InChIInChI=1S/C11H16O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h7-8H,3-6H2,1-2H3/b8-7+
InChIKeyNDXQYFBXCUHJND-BQYQJAHWSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-tridec-4-en-2,6-diynoate
CID 134989248
ethyl (Z)-6-oxohex-4-en-2-ynoate
CID 131242844
(E)-1,1,1-trifluorododec-5-en-3-yn-2-one
CID 10585656
ethyl (E)-octadec-2-enoate
CID 10913939
(5E)-1,1-diethoxynona-1,5-dien-3-yne
CID 175096031
ethyl tridec-2-enoate
CID 54010960
ethyl (5Z,7E)-dodeca-5,7-dienoate
CID 14633807
ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate
CID 134918377
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
diethyl 2-[(E)-oct-3-en-2-yl]propanedioate
CID 11369249
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
[(4E,9E)-tetradeca-4,9-dienyl] acetate
CID 87225023

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-non-4-en-2-ynoate?
The IUPAC name of ethyl (E)-non-4-en-2-ynoate (CID 134989580) is ethyl (E)-non-4-en-2-ynoate.
What is the SMILES notation for ethyl (E)-non-4-en-2-ynoate?
The canonical SMILES for ethyl (E)-non-4-en-2-ynoate is CCCC/C=C/C#CC(=O)OCC.
What is the InChIKey of ethyl (E)-non-4-en-2-ynoate?
The InChIKey is NDXQYFBXCUHJND-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h7-8H,3-6H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-non-4-en-2-ynoate?
ethyl (E)-non-4-en-2-ynoate has a molecular weight of 180.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-non-4-en-2-ynoate is sourced from PubChem (CID 134989580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).