1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate

C15H26O5 — CID 86761223

IUPAC1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
SMILESCOC(=O)CC(O)(CCC=C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O5/c1-11(2)8-7-9-15(18,10-12(16)19-6)13(17)20-14(3,4)5/h8,18H,7,9-10H2,1-6H3
InChIKeyZAKWTNTYOZVKRZ-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.37
Rot. Bonds6

About 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate

1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate (PubChem CID 86761223) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
PubChem CID86761223
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
SMILESCOC(=O)CC(O)(CCC=C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O5/c1-11(2)8-7-9-15(18,10-12(16)19-6)13(17)20-14(3,4)5/h8,18H,7,9-10H2,1-6H3
InChIKeyZAKWTNTYOZVKRZ-UHFFFAOYSA-N
XLogP2.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate (CID 86761223) is 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate is COC(=O)CC(O)(CCC=C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate?
The InChIKey is ZAKWTNTYOZVKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-11(2)8-7-9-15(18,10-12(16)19-6)13(17)20-14(3,4)5/h8,18H,7,9-10H2,1-6H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate?
1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate has a molecular weight of 286.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate is sourced from PubChem (CID 86761223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).