ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate

C14H20O2 — CID 134918377

IUPACethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate
SMILESCCOC(=O)C#C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H20O2/c1-5-16-14(15)11-7-10-13(4)9-6-8-12(2)3/h8,10H,5-6,9H2,1-4H3/b13-10+
InChIKeyQIDDKMOLQOJOST-JLHYYAGUSA-N
MW220.31 g/mol
LogP3.25
Rot. Bonds4

About ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate

ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate (PubChem CID 134918377) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate.

Molecular Properties

Compound Nameethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate
PubChem CID134918377
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Nameethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate
SMILESCCOC(=O)C#C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H20O2/c1-5-16-14(15)11-7-10-13(4)9-6-8-12(2)3/h8,10H,5-6,9H2,1-4H3/b13-10+
InChIKeyQIDDKMOLQOJOST-JLHYYAGUSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate
CID 53467733
ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate
CID 5357516
ethyl (2E,5E)-6,10-dimethylundeca-2,5,9-trienoate
CID 10847442
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate?
The IUPAC name of ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate (CID 134918377) is ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate.
What is the SMILES notation for ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate?
The canonical SMILES for ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate is CCOC(=O)C#C/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate?
The InChIKey is QIDDKMOLQOJOST-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-16-14(15)11-7-10-13(4)9-6-8-12(2)3/h8,10H,5-6,9H2,1-4H3/b13-10+.
What are the key properties of ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate?
ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate has a molecular weight of 220.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-5,9-dimethyldeca-4,8-dien-2-ynoate is sourced from PubChem (CID 134918377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).