(2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid

C7H10O5 — CID 59875812

IUPAC(2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid
SMILESC=CCC(C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C7H10O5/c1-2-3-4(6(9)10)5(8)7(11)12/h2,4-5,8H,1,3H2,(H,9,10)(H,11,12)/t4?,5-/m0/s1
InChIKeyDRCAYRSHVJTTSP-AKGZTFGVSA-N
MW174.15 g/mol
LogP-0.29
Rot. Bonds5

About (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid

(2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid (PubChem CID 59875812) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid
PubChem CID59875812
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid
SMILESC=CCC(C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C7H10O5/c1-2-3-4(6(9)10)5(8)7(11)12/h2,4-5,8H,1,3H2,(H,9,10)(H,11,12)/t4?,5-/m0/s1
InChIKeyDRCAYRSHVJTTSP-AKGZTFGVSA-N
XLogP-0.29
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid?
The IUPAC name of (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid (CID 59875812) is (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid?
The canonical SMILES for (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid is C=CCC(C(=O)O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid?
The InChIKey is DRCAYRSHVJTTSP-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H10O5/c1-2-3-4(6(9)10)5(8)7(11)12/h2,4-5,8H,1,3H2,(H,9,10)(H,11,12)/t4?,5-/m0/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid?
(2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid has a molecular weight of 174.15 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid is sourced from PubChem (CID 59875812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).