1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate

C23H34O5 — CID 90244525

IUPAC1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
SMILESCCC(CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCC1CO1)c1ccccc1
InChIInChI=1S/C23H34O5/c1-6-17(18-11-9-8-10-12-18)13-23(4,21(25)28-15-19-14-27-19)16-22(3,7-2)20(24)26-5/h8-12,17,19H,6-7,13-16H2,1-5H3
InChIKeyZEWFTXLDKYQLAR-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.50
Rot. Bonds11

About 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate

1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate (PubChem CID 90244525) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
PubChem CID90244525
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
SMILESCCC(CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCC1CO1)c1ccccc1
InChIInChI=1S/C23H34O5/c1-6-17(18-11-9-8-10-12-18)13-23(4,21(25)28-15-19-14-27-19)16-22(3,7-2)20(24)26-5/h8-12,17,19H,6-7,13-16H2,1-5H3
InChIKeyZEWFTXLDKYQLAR-UHFFFAOYSA-N
XLogP4.50
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate?
The IUPAC name of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate (CID 90244525) is 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate?
The canonical SMILES for 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate is CCC(CC(C)(CC(C)(CC)C(=O)OC)C(=O)OCC1CO1)c1ccccc1.
What is the InChIKey of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate?
The InChIKey is ZEWFTXLDKYQLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-6-17(18-11-9-8-10-12-18)13-23(4,21(25)28-15-19-14-27-19)16-22(3,7-2)20(24)26-5/h8-12,17,19H,6-7,13-16H2,1-5H3.
What are the key properties of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate?
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate has a molecular weight of 390.52 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate is sourced from PubChem (CID 90244525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).