[2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate

C19H34O5 — CID 89206832

IUPAC[2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESC/C=C(\C)C(=O)OCC(O)COC(=O)C(C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H34O5/c1-10-13(2)15(21)23-11-14(20)12-24-16(22)19(9,17(3,4)5)18(6,7)8/h10,14,20H,11-12H2,1-9H3/b13-10+
InChIKeyJNFBRSDYHRXRGY-JLHYYAGUSA-N
MW342.48 g/mol
LogP3.50
Rot. Bonds6

About [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate

[2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate (PubChem CID 89206832) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate
PubChem CID89206832
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name[2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESC/C=C(\C)C(=O)OCC(O)COC(=O)C(C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H34O5/c1-10-13(2)15(21)23-11-14(20)12-24-16(22)19(9,17(3,4)5)18(6,7)8/h10,14,20H,11-12H2,1-9H3/b13-10+
InChIKeyJNFBRSDYHRXRGY-JLHYYAGUSA-N
XLogP3.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate?
The IUPAC name of [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate (CID 89206832) is [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate?
The canonical SMILES for [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate is C/C=C(\C)C(=O)OCC(O)COC(=O)C(C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate?
The InChIKey is JNFBRSDYHRXRGY-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H34O5/c1-10-13(2)15(21)23-11-14(20)12-24-16(22)19(9,17(3,4)5)18(6,7)8/h10,14,20H,11-12H2,1-9H3/b13-10+.
What are the key properties of [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate?
[2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate has a molecular weight of 342.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] 2-tert-butyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 89206832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).