tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate

C20H32O8 — CID 162413547

IUPACtetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate
SMILESC/C=C(\CC(C)(C(=O)OCC)C(=O)OCC)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H32O8/c1-8-14(20(7,17(23)27-11-4)18(24)28-12-5)13-19(6,15(21)25-9-2)16(22)26-10-3/h8H,9-13H2,1-7H3/b14-8+
InChIKeyFRMUZWVEZGEVFC-RIYZIHGNSA-N
MW400.47 g/mol
LogP2.59
Rot. Bonds11

About tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate

tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate (PubChem CID 162413547) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate
PubChem CID162413547
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Nametetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate
SMILESC/C=C(\CC(C)(C(=O)OCC)C(=O)OCC)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H32O8/c1-8-14(20(7,17(23)27-11-4)18(24)28-12-5)13-19(6,15(21)25-9-2)16(22)26-10-3/h8H,9-13H2,1-7H3/b14-8+
InChIKeyFRMUZWVEZGEVFC-RIYZIHGNSA-N
XLogP2.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.59
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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Related Compounds

Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
Diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
CID 11334681
Diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
CID 101198581
Diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
CID 10539847
Diethyl 3-methylcyclohept-3-ene-1,1-dicarboxylate
CID 10658602
2-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10857592
Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 10881001
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
diethyl (4E)-3-(cyclohexylidenemethyl)-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 11121201
diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11288997

Frequently Asked Questions

What is the IUPAC name of tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate?
The IUPAC name of tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate (CID 162413547) is tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate.
What is the SMILES notation for tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate?
The canonical SMILES for tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate is C/C=C(\CC(C)(C(=O)OCC)C(=O)OCC)C(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate?
The InChIKey is FRMUZWVEZGEVFC-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H32O8/c1-8-14(20(7,17(23)27-11-4)18(24)28-12-5)13-19(6,15(21)25-9-2)16(22)26-10-3/h8H,9-13H2,1-7H3/b14-8+.
What are the key properties of tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate?
tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate has a molecular weight of 400.47 g/mol, XLogP of 2.59, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (2E)-2-ethylidene-1-methylpentane-1,1,4,4-tetracarboxylate is sourced from PubChem (CID 162413547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).