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

C26H42O8 — CID 15156022

IUPACtetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate
SMILESC=C1C(CCCCCCC)C(C(=O)OCC)(C(=O)OCC)CCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H42O8/c1-7-12-13-14-15-16-20-19(6)25(21(27)31-8-2,22(28)32-9-3)17-18-26(20,23(29)33-10-4)24(30)34-11-5/h20H,6-18H2,1-5H3
InChIKeyVVEYNSXPDVEVHH-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.54
Rot. Bonds14

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

tetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate (PubChem CID 15156022) has the molecular formula C26H42O8 and a molecular weight of 482.61 g/mol. Its IUPAC name is tetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate
PubChem CID15156022
Molecular FormulaC26H42O8
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Nametetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate
SMILESC=C1C(CCCCCCC)C(C(=O)OCC)(C(=O)OCC)CCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H42O8/c1-7-12-13-14-15-16-20-19(6)25(21(27)31-8-2,22(28)32-9-3)17-18-26(20,23(29)33-10-4)24(30)34-11-5/h20H,6-18H2,1-5H3
InChIKeyVVEYNSXPDVEVHH-UHFFFAOYSA-N
XLogP4.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate?
The IUPAC name of tetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate (CID 15156022) is tetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate.
What is the SMILES notation for tetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate?
The canonical SMILES for tetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate is C=C1C(CCCCCCC)C(C(=O)OCC)(C(=O)OCC)CCC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate?
The InChIKey is VVEYNSXPDVEVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O8/c1-7-12-13-14-15-16-20-19(6)25(21(27)31-8-2,22(28)32-9-3)17-18-26(20,23(29)33-10-4)24(30)34-11-5/h20H,6-18H2,1-5H3.
What are the key properties of tetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate?
tetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate has a molecular weight of 482.61 g/mol, XLogP of 4.54, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 2-heptyl-3-methylidenecyclohexane-1,1,4,4-tetracarboxylate is sourced from PubChem (CID 15156022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).