(E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid

C9H12O5 — CID 89344189

IUPAC(E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid
SMILESC=CC[C@@H](O)/C(=C\CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O5/c1-2-3-7(10)6(9(13)14)4-5-8(11)12/h2,4,7,10H,1,3,5H2,(H,11,12)(H,13,14)/b6-4+/t7-/m1/s1
InChIKeyLGIPYDIHTCCXFA-PTYLAXBQSA-N
MW200.19 g/mol
LogP0.41
Rot. Bonds6

About (E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid

(E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid (PubChem CID 89344189) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid
PubChem CID89344189
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid
SMILESC=CC[C@@H](O)/C(=C\CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O5/c1-2-3-7(10)6(9(13)14)4-5-8(11)12/h2,4,7,10H,1,3,5H2,(H,11,12)(H,13,14)/b6-4+/t7-/m1/s1
InChIKeyLGIPYDIHTCCXFA-PTYLAXBQSA-N
XLogP0.41
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid?
The IUPAC name of (E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid (CID 89344189) is (E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid.
What is the SMILES notation for (E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid?
The canonical SMILES for (E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid is C=CC[C@@H](O)/C(=C\CC(=O)O)C(=O)O.
What is the InChIKey of (E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid?
The InChIKey is LGIPYDIHTCCXFA-PTYLAXBQSA-N. The full InChI is InChI=1S/C9H12O5/c1-2-3-7(10)6(9(13)14)4-5-8(11)12/h2,4,7,10H,1,3,5H2,(H,11,12)(H,13,14)/b6-4+/t7-/m1/s1.
What are the key properties of (E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid?
(E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid has a molecular weight of 200.19 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid is sourced from PubChem (CID 89344189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).