3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate

C18H26O6 — CID 10315075

IUPAC3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate
SMILESC=CCC(C/C(=C\C=C\C)C(=O)OC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H26O6/c1-6-10-11-14(15(19)22-5)13-18(12-7-2,16(20)23-8-3)17(21)24-9-4/h6-7,10-11H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+
InChIKeyCGHLJFGSWQDRER-YMOPAIQUSA-N
MW338.40 g/mol
LogP2.74
Rot. Bonds10

About 3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate

3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate (PubChem CID 10315075) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate
PubChem CID10315075
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate
SMILESC=CCC(C/C(=C\C=C\C)C(=O)OC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H26O6/c1-6-10-11-14(15(19)22-5)13-18(12-7-2,16(20)23-8-3)17(21)24-9-4/h6-7,10-11H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+
InChIKeyCGHLJFGSWQDRER-YMOPAIQUSA-N
XLogP2.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.74
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_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate?
The IUPAC name of 3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate (CID 10315075) is 3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate.
What is the SMILES notation for 3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate?
The canonical SMILES for 3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate is C=CCC(C/C(=C\C=C\C)C(=O)OC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate?
The InChIKey is CGHLJFGSWQDRER-YMOPAIQUSA-N. The full InChI is InChI=1S/C18H26O6/c1-6-10-11-14(15(19)22-5)13-18(12-7-2,16(20)23-8-3)17(21)24-9-4/h6-7,10-11H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+.
What are the key properties of 3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate?
3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate is sourced from PubChem (CID 10315075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).