tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate

C18H28O8 — CID 14297118

IUPACtetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate
SMILESC=C(CC(C(=O)OCC)C(=O)OCC)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O8/c1-6-23-15(19)13(16(20)24-7-2)10-12(5)11-14(17(21)25-8-3)18(22)26-9-4/h13-14H,5-11H2,1-4H3
InChIKeyIUYCPRQWKNBKKH-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.81
Rot. Bonds12

About tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate

tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate (PubChem CID 14297118) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate
PubChem CID14297118
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Nametetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate
SMILESC=C(CC(C(=O)OCC)C(=O)OCC)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O8/c1-6-23-15(19)13(16(20)24-7-2)10-12(5)11-14(17(21)25-8-3)18(22)26-9-4/h13-14H,5-11H2,1-4H3
InChIKeyIUYCPRQWKNBKKH-UHFFFAOYSA-N
XLogP1.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate?
The IUPAC name of tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate (CID 14297118) is tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate.
What is the SMILES notation for tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate?
The canonical SMILES for tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate is C=C(CC(C(=O)OCC)C(=O)OCC)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate?
The InChIKey is IUYCPRQWKNBKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O8/c1-6-23-15(19)13(16(20)24-7-2)10-12(5)11-14(17(21)25-8-3)18(22)26-9-4/h13-14H,5-11H2,1-4H3.
What are the key properties of tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate?
tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate has a molecular weight of 372.41 g/mol, XLogP of 1.81, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 3-methylidenepentane-1,1,5,5-tetracarboxylate is sourced from PubChem (CID 14297118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).