dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate

C13H20O5 — CID 57287637

IUPACdipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate
SMILESC#CCC(C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C
InChIInChI=1S/C13H20O5/c1-6-7-10(12(15)17-8(2)3)11(14)13(16)18-9(4)5/h1,8-11,14H,7H2,2-5H3/t10?,11-/m0/s1
InChIKeyVHSYFZUHLNMXCJ-DTIOYNMSSA-N
MW256.30 g/mol
LogP0.89
Rot. Bonds6

About dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate

dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate (PubChem CID 57287637) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate
PubChem CID57287637
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namedipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate
SMILESC#CCC(C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C
InChIInChI=1S/C13H20O5/c1-6-7-10(12(15)17-8(2)3)11(14)13(16)18-9(4)5/h1,8-11,14H,7H2,2-5H3/t10?,11-/m0/s1
InChIKeyVHSYFZUHLNMXCJ-DTIOYNMSSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate?
The IUPAC name of dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate (CID 57287637) is dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate.
What is the SMILES notation for dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate?
The canonical SMILES for dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate is C#CCC(C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate?
The InChIKey is VHSYFZUHLNMXCJ-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-7-10(12(15)17-8(2)3)11(14)13(16)18-9(4)5/h1,8-11,14H,7H2,2-5H3/t10?,11-/m0/s1.
What are the key properties of dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate?
dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate has a molecular weight of 256.30 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-ynylbutanedioate is sourced from PubChem (CID 57287637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).