(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid

C13H16O6 — CID 100942599

IUPAC(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid
SMILESC#CCC(C/C=C/CC(=O)O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H16O6/c1-4-8-13(11(16)18-2,12(17)19-3)9-6-5-7-10(14)15/h1,5-6H,7-9H2,2-3H3,(H,14,15)/b6-5+
InChIKeyOVEWUDJHHNKSOT-AATRIKPKSA-N
MW268.26 g/mol
LogP0.76
Rot. Bonds7

About (E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid

(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid (PubChem CID 100942599) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is (E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid.

Molecular Properties

Compound Name(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid
PubChem CID100942599
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid
SMILESC#CCC(C/C=C/CC(=O)O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H16O6/c1-4-8-13(11(16)18-2,12(17)19-3)9-6-5-7-10(14)15/h1,5-6H,7-9H2,2-3H3,(H,14,15)/b6-5+
InChIKeyOVEWUDJHHNKSOT-AATRIKPKSA-N
XLogP0.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate
CID 24809222
dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate
CID 101219652
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11220803
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl 2-[(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 102244041
trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate
CID 101012124
diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 73086345
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate
CID 102072642
dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
CID 154710908
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
CID 10425768

Frequently Asked Questions

What is the IUPAC name of (E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid?
The IUPAC name of (E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid (CID 100942599) is (E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid.
What is the SMILES notation for (E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid?
The canonical SMILES for (E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid is C#CCC(C/C=C/CC(=O)O)(C(=O)OC)C(=O)OC.
What is the InChIKey of (E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid?
The InChIKey is OVEWUDJHHNKSOT-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O6/c1-4-8-13(11(16)18-2,12(17)19-3)9-6-5-7-10(14)15/h1,5-6H,7-9H2,2-3H3,(H,14,15)/b6-5+.
What are the key properties of (E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid?
(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid has a molecular weight of 268.26 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid is sourced from PubChem (CID 100942599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).