[(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate

C13H22O5 — CID 10706357

IUPAC[(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate
SMILESCC(C)=CC(=O)O[C@@H](CO)COC(=O)CC(C)C
InChIInChI=1S/C13H22O5/c1-9(2)5-12(15)17-8-11(7-14)18-13(16)6-10(3)4/h6,9,11,14H,5,7-8H2,1-4H3/t11-/m0/s1
InChIKeyJIKAFQUATUKEPW-NSHDSACASA-N
MW258.31 g/mol
LogP1.45
Rot. Bonds7

About [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate

[(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate (PubChem CID 10706357) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate
PubChem CID10706357
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name[(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate
SMILESCC(C)=CC(=O)O[C@@H](CO)COC(=O)CC(C)C
InChIInChI=1S/C13H22O5/c1-9(2)5-12(15)17-8-11(7-14)18-13(16)6-10(3)4/h6,9,11,14H,5,7-8H2,1-4H3/t11-/m0/s1
InChIKeyJIKAFQUATUKEPW-NSHDSACASA-N
XLogP1.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.45
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 [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate?
The IUPAC name of [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate (CID 10706357) is [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate is CC(C)=CC(=O)O[C@@H](CO)COC(=O)CC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate?
The InChIKey is JIKAFQUATUKEPW-NSHDSACASA-N. The full InChI is InChI=1S/C13H22O5/c1-9(2)5-12(15)17-8-11(7-14)18-13(16)6-10(3)4/h6,9,11,14H,5,7-8H2,1-4H3/t11-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate?
[(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate has a molecular weight of 258.31 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbutanoate is sourced from PubChem (CID 10706357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).