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

C13H20O5 — CID 10729755

IUPAC[(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC[C@H](CO)OC(=O)C=C(C)C
InChIInChI=1S/C13H20O5/c1-9(2)5-12(15)17-8-11(7-14)18-13(16)6-10(3)4/h5-6,11,14H,7-8H2,1-4H3/t11-/m0/s1
InChIKeyFIOTYQUFAPIFIV-NSHDSACASA-N
MW256.30 g/mol
LogP1.37
Rot. Bonds6

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

[(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbut-2-enoate (PubChem CID 10729755) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbut-2-enoate
PubChem CID10729755
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC[C@H](CO)OC(=O)C=C(C)C
InChIInChI=1S/C13H20O5/c1-9(2)5-12(15)17-8-11(7-14)18-13(16)6-10(3)4/h5-6,11,14H,7-8H2,1-4H3/t11-/m0/s1
InChIKeyFIOTYQUFAPIFIV-NSHDSACASA-N
XLogP1.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.37
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-methylbut-2-enoate?
The IUPAC name of [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbut-2-enoate (CID 10729755) is [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbut-2-enoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OC[C@H](CO)OC(=O)C=C(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbut-2-enoate?
The InChIKey is FIOTYQUFAPIFIV-NSHDSACASA-N. The full InChI is InChI=1S/C13H20O5/c1-9(2)5-12(15)17-8-11(7-14)18-13(16)6-10(3)4/h5-6,11,14H,7-8H2,1-4H3/t11-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbut-2-enoate?
[(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] 3-methylbut-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.37, 6 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-methylbut-2-enoate is sourced from PubChem (CID 10729755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).