trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate

C14H18O6 — CID 101012124

IUPACtrimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate
SMILESC/C=C/CC(CC#CC(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O6/c1-5-6-9-14(12(16)19-3,13(17)20-4)10-7-8-11(15)18-2/h5-6H,9-10H2,1-4H3/b6-5+
InChIKeyQLERVKHPUQBRMI-AATRIKPKSA-N
MW282.29 g/mol
LogP0.85
Rot. Bonds5

About trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate

trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate (PubChem CID 101012124) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate
PubChem CID101012124
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Nametrimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate
SMILESC/C=C/CC(CC#CC(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O6/c1-5-6-9-14(12(16)19-3,13(17)20-4)10-7-8-11(15)18-2/h5-6H,9-10H2,1-4H3/b6-5+
InChIKeyQLERVKHPUQBRMI-AATRIKPKSA-N
XLogP0.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate
CID 139257440
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
methyl 5,5-dimethylhex-2-ynoate
CID 64534957
dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate
CID 102009560
(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid
CID 100942599
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11220803
dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate
CID 100994789
dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 12046805
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 101197506
3,3-bis(but-2-enyl)pentane-2,4-dione
CID 539027

Frequently Asked Questions

What is the IUPAC name of trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate?
The IUPAC name of trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate (CID 101012124) is trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate.
What is the SMILES notation for trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate?
The canonical SMILES for trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate is C/C=C/CC(CC#CC(=O)OC)(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate?
The InChIKey is QLERVKHPUQBRMI-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-6-9-14(12(16)19-3,13(17)20-4)10-7-8-11(15)18-2/h5-6H,9-10H2,1-4H3/b6-5+.
What are the key properties of trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate?
trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate is sourced from PubChem (CID 101012124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).