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

C13H22O5 — CID 59875729

IUPACdipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
SMILESC=CC[C@@H](C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C
InChIInChI=1S/C13H22O5/c1-6-7-10(12(15)17-8(2)3)11(14)13(16)18-9(4)5/h6,8-11,14H,1,7H2,2-5H3/t10-,11+/m1/s1
InChIKeyXWHGZZAMYNUZJK-MNOVXSKESA-N
MW258.31 g/mol
LogP1.44
Rot. Bonds7

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

dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate (PubChem CID 59875729) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
PubChem CID59875729
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namedipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
SMILESC=CC[C@@H](C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C
InChIInChI=1S/C13H22O5/c1-6-7-10(12(15)17-8(2)3)11(14)13(16)18-9(4)5/h6,8-11,14H,1,7H2,2-5H3/t10-,11+/m1/s1
InChIKeyXWHGZZAMYNUZJK-MNOVXSKESA-N
XLogP1.44
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 ≤ 51.44
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 dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate?
The IUPAC name of dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate (CID 59875729) is dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate.
What is the SMILES notation for dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate?
The canonical SMILES for dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate is C=CC[C@@H](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-enylbutanedioate?
The InChIKey is XWHGZZAMYNUZJK-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22O5/c1-6-7-10(12(15)17-8(2)3)11(14)13(16)18-9(4)5/h6,8-11,14H,1,7H2,2-5H3/t10-,11+/m1/s1.
What are the key properties of dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate?
dipropan-2-yl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.44, 7 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-enylbutanedioate is sourced from PubChem (CID 59875729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).