tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate

C23H36O8 — CID 15156021

IUPACtetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate
SMILESC=C1C(CCCC)C(C(=O)OCC)(C(=O)OCC)CCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H36O8/c1-7-12-13-17-16(6)22(18(24)28-8-2,19(25)29-9-3)14-15-23(17,20(26)30-10-4)21(27)31-11-5/h17H,6-15H2,1-5H3
InChIKeyZAERMKJHUSEXOD-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.37
Rot. Bonds11

About tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate

tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate (PubChem CID 15156021) has the molecular formula C23H36O8 and a molecular weight of 440.53 g/mol. Its IUPAC name is tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate
PubChem CID15156021
Molecular FormulaC23H36O8
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Nametetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate
SMILESC=C1C(CCCC)C(C(=O)OCC)(C(=O)OCC)CCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H36O8/c1-7-12-13-17-16(6)22(18(24)28-8-2,19(25)29-9-3)14-15-23(17,20(26)30-10-4)21(27)31-11-5/h17H,6-15H2,1-5H3
InChIKeyZAERMKJHUSEXOD-UHFFFAOYSA-N
XLogP3.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.37
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 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate?
The IUPAC name of tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate (CID 15156021) is tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate.
What is the SMILES notation for tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate?
The canonical SMILES for tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate is C=C1C(CCCC)C(C(=O)OCC)(C(=O)OCC)CCC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate?
The InChIKey is ZAERMKJHUSEXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O8/c1-7-12-13-17-16(6)22(18(24)28-8-2,19(25)29-9-3)14-15-23(17,20(26)30-10-4)21(27)31-11-5/h17H,6-15H2,1-5H3.
What are the key properties of tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate?
tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate has a molecular weight of 440.53 g/mol, XLogP of 3.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 2-butyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate is sourced from PubChem (CID 15156021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).