bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate

C14H22O5 — CID 24776976

IUPACbis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate
SMILESC=CC(C)(C)OC(=O)C[C@H](O)C(=O)OC(C)(C)C=C
InChIInChI=1S/C14H22O5/c1-7-13(3,4)18-11(16)9-10(15)12(17)19-14(5,6)8-2/h7-8,10,15H,1-2,9H2,3-6H3/t10-/m0/s1
InChIKeyFEFCEGAINIBSMH-JTQLQIEISA-N
MW270.32 g/mol
LogP1.75
Rot. Bonds7

About bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate

bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate (PubChem CID 24776976) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate
PubChem CID24776976
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namebis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate
SMILESC=CC(C)(C)OC(=O)C[C@H](O)C(=O)OC(C)(C)C=C
InChIInChI=1S/C14H22O5/c1-7-13(3,4)18-11(16)9-10(15)12(17)19-14(5,6)8-2/h7-8,10,15H,1-2,9H2,3-6H3/t10-/m0/s1
InChIKeyFEFCEGAINIBSMH-JTQLQIEISA-N
XLogP1.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.75
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 bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate?
The IUPAC name of bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate (CID 24776976) is bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate.
What is the SMILES notation for bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate?
The canonical SMILES for bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate is C=CC(C)(C)OC(=O)C[C@H](O)C(=O)OC(C)(C)C=C.
What is the InChIKey of bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate?
The InChIKey is FEFCEGAINIBSMH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22O5/c1-7-13(3,4)18-11(16)9-10(15)12(17)19-14(5,6)8-2/h7-8,10,15H,1-2,9H2,3-6H3/t10-/m0/s1.
What are the key properties of bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate?
bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate has a molecular weight of 270.32 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbut-3-en-2-yl) (2S)-2-hydroxybutanedioate is sourced from PubChem (CID 24776976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).