(2S,3R)-2-ethenyl-3-hydroxybutanedioic acid

C6H8O5 — CID 10654516

IUPAC(2S,3R)-2-ethenyl-3-hydroxybutanedioic acid
SMILESC=C[C@H](C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C6H8O5/c1-2-3(5(8)9)4(7)6(10)11/h2-4,7H,1H2,(H,8,9)(H,10,11)/t3-,4+/m0/s1
InChIKeyCCYHZXJMZCTPIG-IUYQGCFVSA-N
MW160.12 g/mol
LogP-0.68
Rot. Bonds4

About (2S,3R)-2-ethenyl-3-hydroxybutanedioic acid

(2S,3R)-2-ethenyl-3-hydroxybutanedioic acid (PubChem CID 10654516) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is (2S,3R)-2-ethenyl-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-ethenyl-3-hydroxybutanedioic acid
PubChem CID10654516
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name(2S,3R)-2-ethenyl-3-hydroxybutanedioic acid
SMILESC=C[C@H](C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C6H8O5/c1-2-3(5(8)9)4(7)6(10)11/h2-4,7H,1H2,(H,8,9)(H,10,11)/t3-,4+/m0/s1
InChIKeyCCYHZXJMZCTPIG-IUYQGCFVSA-N
XLogP-0.68
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-hydroxy-3-prop-2-enylbutanedioic acid
CID 44423276
dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 11715383
Dihydrofuran-dicarbonsaure
CID 19980672
(2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid
CID 59875812
Monoallyl glycerol ether
CID 76225790
3-(Carboxycarbonyl)-2-hydroxypent-4-enoic acid
CID 166624691
dimethyl (2R,3S)-2-hydroxy-3-prop-2-enylbutanedioate
CID 11816513
2,3-Dihydroxypent-4-enoic acid
CID 18369036
2-Hydroxy-3-prop-2-enylbutanedioic acid
CID 19911610
(2S,3R)-2-hydroxy-3-(2-methylprop-1-enyl)butanedioic acid
CID 22885482
(2R,3R)-2,3,4-trihydroxypent-4-enoic acid
CID 58268619
2,3,4-Trihydroxypent-4-enoic acid
CID 76750710

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethenyl-3-hydroxybutanedioic acid?
The IUPAC name of (2S,3R)-2-ethenyl-3-hydroxybutanedioic acid (CID 10654516) is (2S,3R)-2-ethenyl-3-hydroxybutanedioic acid.
What is the SMILES notation for (2S,3R)-2-ethenyl-3-hydroxybutanedioic acid?
The canonical SMILES for (2S,3R)-2-ethenyl-3-hydroxybutanedioic acid is C=C[C@H](C(=O)O)[C@@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-2-ethenyl-3-hydroxybutanedioic acid?
The InChIKey is CCYHZXJMZCTPIG-IUYQGCFVSA-N. The full InChI is InChI=1S/C6H8O5/c1-2-3(5(8)9)4(7)6(10)11/h2-4,7H,1H2,(H,8,9)(H,10,11)/t3-,4+/m0/s1.
What are the key properties of (2S,3R)-2-ethenyl-3-hydroxybutanedioic acid?
(2S,3R)-2-ethenyl-3-hydroxybutanedioic acid has a molecular weight of 160.12 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethenyl-3-hydroxybutanedioic acid is sourced from PubChem (CID 10654516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).