tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate

C22H34O8 — CID 15156020

IUPACtetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate
SMILESC=C1C(CCC)C(C(=O)OCC)(C(=O)OCC)CCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H34O8/c1-7-12-16-15(6)21(17(23)27-8-2,18(24)28-9-3)13-14-22(16,19(25)29-10-4)20(26)30-11-5/h16H,6-14H2,1-5H3
InChIKeyQQKJROVVZPIABV-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.98
Rot. Bonds10

About tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate

tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate (PubChem CID 15156020) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate
PubChem CID15156020
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Nametetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate
SMILESC=C1C(CCC)C(C(=O)OCC)(C(=O)OCC)CCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H34O8/c1-7-12-16-15(6)21(17(23)27-8-2,18(24)28-9-3)13-14-22(16,19(25)29-10-4)20(26)30-11-5/h16H,6-14H2,1-5H3
InChIKeyQQKJROVVZPIABV-UHFFFAOYSA-N
XLogP2.98
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.98
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-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate?
The IUPAC name of tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate (CID 15156020) is tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate.
What is the SMILES notation for tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate?
The canonical SMILES for tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate is C=C1C(CCC)C(C(=O)OCC)(C(=O)OCC)CCC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate?
The InChIKey is QQKJROVVZPIABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O8/c1-7-12-16-15(6)21(17(23)27-8-2,18(24)28-9-3)13-14-22(16,19(25)29-10-4)20(26)30-11-5/h16H,6-14H2,1-5H3.
What are the key properties of tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate?
tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate has a molecular weight of 426.51 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 2-methylidene-3-propylcyclohexane-1,1,4,4-tetracarboxylate is sourced from PubChem (CID 15156020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).