ethyl (E)-dec-2-en-4,6,8-triynoate

C12H10O2 — CID 102149267

IUPACethyl (E)-dec-2-en-4,6,8-triynoate
SMILESCC#CC#CC#C/C=C/C(=O)OCC
InChIInChI=1S/C12H10O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,4H2,1-2H3/b11-10+
InChIKeyPEJCNWUOUGWYFT-ZHACJKMWSA-N
MW186.21 g/mol
LogP1.14
Rot. Bonds2

About ethyl (E)-dec-2-en-4,6,8-triynoate

ethyl (E)-dec-2-en-4,6,8-triynoate (PubChem CID 102149267) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (E)-dec-2-en-4,6,8-triynoate.

Molecular Properties

Compound Nameethyl (E)-dec-2-en-4,6,8-triynoate
PubChem CID102149267
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Nameethyl (E)-dec-2-en-4,6,8-triynoate
SMILESCC#CC#CC#C/C=C/C(=O)OCC
InChIInChI=1S/C12H10O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,4H2,1-2H3/b11-10+
InChIKeyPEJCNWUOUGWYFT-ZHACJKMWSA-N
XLogP1.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.14
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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Related Compounds

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CID 58752564
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ethyl (Z)-pent-2-en-4-ynoate
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ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
CID 76556505
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-but-2-enoate;methanamine
CID 88817268
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-dec-2-en-4,6,8-triynoate?
The IUPAC name of ethyl (E)-dec-2-en-4,6,8-triynoate (CID 102149267) is ethyl (E)-dec-2-en-4,6,8-triynoate.
What is the SMILES notation for ethyl (E)-dec-2-en-4,6,8-triynoate?
The canonical SMILES for ethyl (E)-dec-2-en-4,6,8-triynoate is CC#CC#CC#C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-dec-2-en-4,6,8-triynoate?
The InChIKey is PEJCNWUOUGWYFT-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H10O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,4H2,1-2H3/b11-10+.
What are the key properties of ethyl (E)-dec-2-en-4,6,8-triynoate?
ethyl (E)-dec-2-en-4,6,8-triynoate has a molecular weight of 186.21 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-dec-2-en-4,6,8-triynoate is sourced from PubChem (CID 102149267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).