1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate

C22H26O6 — CID 71508038

IUPAC1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate
SMILESC=C=CCC(CC(=C)C(=O)OCc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H26O6/c1-5-8-14-22(20(24)26-6-2,21(25)27-7-3)15-17(4)19(23)28-16-18-12-10-9-11-13-18/h8-13H,1,4,6-7,14-16H2,2-3H3
InChIKeyGMVFSNDWMMYOJG-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.52
Rot. Bonds11

About 1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate

1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate (PubChem CID 71508038) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate
PubChem CID71508038
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate
SMILESC=C=CCC(CC(=C)C(=O)OCc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H26O6/c1-5-8-14-22(20(24)26-6-2,21(25)27-7-3)15-17(4)19(23)28-16-18-12-10-9-11-13-18/h8-13H,1,4,6-7,14-16H2,2-3H3
InChIKeyGMVFSNDWMMYOJG-UHFFFAOYSA-N
XLogP3.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate?
The IUPAC name of 1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate (CID 71508038) is 1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate?
The canonical SMILES for 1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate is C=C=CCC(CC(=C)C(=O)OCc1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate?
The InChIKey is GMVFSNDWMMYOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-5-8-14-22(20(24)26-6-2,21(25)27-7-3)15-17(4)19(23)28-16-18-12-10-9-11-13-18/h8-13H,1,4,6-7,14-16H2,2-3H3.
What are the key properties of 1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate?
1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate has a molecular weight of 386.44 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate is sourced from PubChem (CID 71508038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).