3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate

C15H22O6 — CID 11472043

IUPAC3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate
SMILESC=CCC(CC(=C)C(=O)OC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O6/c1-6-9-15(13(17)20-7-2,14(18)21-8-3)10-11(4)12(16)19-5/h6H,1,4,7-10H2,2-3,5H3
InChIKeyKMVRSSKWGKIWSW-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.79
Rot. Bonds9

About 3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate

3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate (PubChem CID 11472043) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate.

Molecular Properties

Compound Name3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate
PubChem CID11472043
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate
SMILESC=CCC(CC(=C)C(=O)OC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O6/c1-6-9-15(13(17)20-7-2,14(18)21-8-3)10-11(4)12(16)19-5/h6H,1,4,7-10H2,2-3,5H3
InChIKeyKMVRSSKWGKIWSW-UHFFFAOYSA-N
XLogP1.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate?
The IUPAC name of 3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate (CID 11472043) is 3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate.
What is the SMILES notation for 3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate?
The canonical SMILES for 3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate is C=CCC(CC(=C)C(=O)OC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate?
The InChIKey is KMVRSSKWGKIWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-6-9-15(13(17)20-7-2,14(18)21-8-3)10-11(4)12(16)19-5/h6H,1,4,7-10H2,2-3,5H3.
What are the key properties of 3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate?
3-O,3-O-diethyl 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate has a molecular weight of 298.33 g/mol, XLogP of 1.79, 9 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 1-O-methyl hepta-1,6-diene-1,3,3-tricarboxylate is sourced from PubChem (CID 11472043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).