tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate

C23H34O8 — CID 24971201

IUPACtetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)C/C1=C\C(C)C
InChIInChI=1S/C23H34O8/c1-8-28-18(24)22(19(25)29-9-2)13-16(7)17(12-15(5)6)14-23(22,20(26)30-10-3)21(27)31-11-4/h12,15H,7-11,13-14H2,1-6H3/b17-12+
InChIKeyMQACJASGCNUWAE-SFQUDFHCSA-N
MW438.52 g/mol
LogP3.14
Rot. Bonds9

About tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate

tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate (PubChem CID 24971201) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate
PubChem CID24971201
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Nametetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)C/C1=C\C(C)C
InChIInChI=1S/C23H34O8/c1-8-28-18(24)22(19(25)29-9-2)13-16(7)17(12-15(5)6)14-23(22,20(26)30-10-3)21(27)31-11-4/h12,15H,7-11,13-14H2,1-6H3/b17-12+
InChIKeyMQACJASGCNUWAE-SFQUDFHCSA-N
XLogP3.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate?
The IUPAC name of tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate (CID 24971201) is tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate.
What is the SMILES notation for tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate?
The canonical SMILES for tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)C/C1=C\C(C)C.
What is the InChIKey of tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate?
The InChIKey is MQACJASGCNUWAE-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H34O8/c1-8-28-18(24)22(19(25)29-9-2)13-16(7)17(12-15(5)6)14-23(22,20(26)30-10-3)21(27)31-11-4/h12,15H,7-11,13-14H2,1-6H3/b17-12+.
What are the key properties of tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate?
tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate has a molecular weight of 438.52 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (5E)-4-methylidene-5-(2-methylpropylidene)cyclohexane-1,1,2,2-tetracarboxylate is sourced from PubChem (CID 24971201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).