tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate

C23H34O9 — CID 14021620

IUPACtetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate
SMILESCOC(=O)C(CC/C=C(\C)CCC(C/C=C/C=C/CO)(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C23H34O9/c1-17(11-10-12-18(19(25)29-2)20(26)30-3)13-15-23(21(27)31-4,22(28)32-5)14-8-6-7-9-16-24/h6-9,11,18,24H,10,12-16H2,1-5H3/b8-6+,9-7+,17-11+
InChIKeyMZSKCONBTBTXQF-SQWNNYKZSA-N
MW454.52 g/mol
LogP2.28
Rot. Bonds14

About tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate

tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate (PubChem CID 14021620) has the molecular formula C23H34O9 and a molecular weight of 454.52 g/mol. Its IUPAC name is tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate
PubChem CID14021620
Molecular FormulaC23H34O9
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Nametetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate
SMILESCOC(=O)C(CC/C=C(\C)CCC(C/C=C/C=C/CO)(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C23H34O9/c1-17(11-10-12-18(19(25)29-2)20(26)30-3)13-15-23(21(27)31-4,22(28)32-5)14-8-6-7-9-16-24/h6-9,11,18,24H,10,12-16H2,1-5H3/b8-6+,9-7+,17-11+
InChIKeyMZSKCONBTBTXQF-SQWNNYKZSA-N
XLogP2.28
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate?
The IUPAC name of tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate (CID 14021620) is tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate.
What is the SMILES notation for tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate?
The canonical SMILES for tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate is COC(=O)C(CC/C=C(\C)CCC(C/C=C/C=C/CO)(C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate?
The InChIKey is MZSKCONBTBTXQF-SQWNNYKZSA-N. The full InChI is InChI=1S/C23H34O9/c1-17(11-10-12-18(19(25)29-2)20(26)30-3)13-15-23(21(27)31-4,22(28)32-5)14-8-6-7-9-16-24/h6-9,11,18,24H,10,12-16H2,1-5H3/b8-6+,9-7+,17-11+.
What are the key properties of tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate?
tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate has a molecular weight of 454.52 g/mol, XLogP of 2.28, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (4E,10E,12E)-14-hydroxy-5-methyltetradeca-4,10,12-triene-1,1,8,8-tetracarboxylate is sourced from PubChem (CID 14021620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).