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

C16H24O6 — CID 100929230

IUPAC3-O,3-O-diethyl 1-O-methyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate
SMILESC=C(C)CC(CC(=C)C(=O)OC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O6/c1-7-21-14(18)16(9-11(3)4,15(19)22-8-2)10-12(5)13(17)20-6/h3,5,7-10H2,1-2,4,6H3
InChIKeyLYHDOQXCZGBXPZ-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.18
Rot. Bonds9

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

3-O,3-O-diethyl 1-O-methyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate (PubChem CID 100929230) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-O,3-O-diethyl 1-O-methyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate.

Molecular Properties

Compound Name3-O,3-O-diethyl 1-O-methyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate
PubChem CID100929230
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name3-O,3-O-diethyl 1-O-methyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate
SMILESC=C(C)CC(CC(=C)C(=O)OC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O6/c1-7-21-14(18)16(9-11(3)4,15(19)22-8-2)10-12(5)13(17)20-6/h3,5,7-10H2,1-2,4,6H3
InChIKeyLYHDOQXCZGBXPZ-UHFFFAOYSA-N
XLogP2.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.18
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 6-methylhepta-1,6-diene-1,3,3-tricarboxylate?
The IUPAC name of 3-O,3-O-diethyl 1-O-methyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate (CID 100929230) is 3-O,3-O-diethyl 1-O-methyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate.
What is the SMILES notation for 3-O,3-O-diethyl 1-O-methyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate?
The canonical SMILES for 3-O,3-O-diethyl 1-O-methyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate is C=C(C)CC(CC(=C)C(=O)OC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 3-O,3-O-diethyl 1-O-methyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate?
The InChIKey is LYHDOQXCZGBXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-7-21-14(18)16(9-11(3)4,15(19)22-8-2)10-12(5)13(17)20-6/h3,5,7-10H2,1-2,4,6H3.
What are the key properties of 3-O,3-O-diethyl 1-O-methyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate?
3-O,3-O-diethyl 1-O-methyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate has a molecular weight of 312.36 g/mol, XLogP of 2.18, 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 6-methylhepta-1,6-diene-1,3,3-tricarboxylate is sourced from PubChem (CID 100929230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).