diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate

C19H32O5 — CID 11290768

IUPACdiethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC=C(C(C)C)C(C)C)(CC1CO1)C(=O)OCC
InChIInChI=1S/C19H32O5/c1-7-22-17(20)19(11-15-12-24-15,18(21)23-8-2)10-9-16(13(3)4)14(5)6/h9,13-15H,7-8,10-12H2,1-6H3
InChIKeyDWMFFECPHOFTTR-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.52
Rot. Bonds10

About diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate

diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate (PubChem CID 11290768) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate
PubChem CID11290768
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Namediethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC=C(C(C)C)C(C)C)(CC1CO1)C(=O)OCC
InChIInChI=1S/C19H32O5/c1-7-22-17(20)19(11-15-12-24-15,18(21)23-8-2)10-9-16(13(3)4)14(5)6/h9,13-15H,7-8,10-12H2,1-6H3
InChIKeyDWMFFECPHOFTTR-UHFFFAOYSA-N
XLogP3.52
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate (CID 11290768) is diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate is CCOC(=O)C(CC=C(C(C)C)C(C)C)(CC1CO1)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate?
The InChIKey is DWMFFECPHOFTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-7-22-17(20)19(11-15-12-24-15,18(21)23-8-2)10-9-16(13(3)4)14(5)6/h9,13-15H,7-8,10-12H2,1-6H3.
What are the key properties of diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate?
diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate has a molecular weight of 340.46 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate is sourced from PubChem (CID 11290768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).