(E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid

C7H8O5 — CID 88517678

IUPAC(E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid
SMILESC=CC/C(C(=O)O)=C(\O)C(=O)O
InChIInChI=1S/C7H8O5/c1-2-3-4(6(9)10)5(8)7(11)12/h2,8H,1,3H2,(H,9,10)(H,11,12)/b5-4+
InChIKeyKNSLBPYIXZEKSO-SNAWJCMRSA-N
MW172.14 g/mol
LogP0.54
Rot. Bonds4

About (E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid

(E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid (PubChem CID 88517678) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is (E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid
PubChem CID88517678
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name(E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid
SMILESC=CC/C(C(=O)O)=C(\O)C(=O)O
InChIInChI=1S/C7H8O5/c1-2-3-4(6(9)10)5(8)7(11)12/h2,8H,1,3H2,(H,9,10)(H,11,12)/b5-4+
InChIKeyKNSLBPYIXZEKSO-SNAWJCMRSA-N
XLogP0.54
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Methylidenehex-2-enedioic acid
CID 54093272
4-Hydroxy-2-isopropyl-6-oxo-hepta-2,4-dienedioic acid
CID 129661954
3-Hydroxy-3-methylglutaconic acid
CID 129775101
2-Hydroxy-2-hexenedioic acid
CID 129857124
(Z)-2-prop-2-enylbut-2-enedioic acid
CID 19882269
(E)-5-methylidenehex-2-enedioic acid
CID 21225761
(Z)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 23062120
4H-pyran-2,3-dicarboxylic acid
CID 23450472
2,3-Bis(prop-2-enyl)but-2-enedioic acid
CID 53433052
2-Prop-2-enylbut-2-enedioic acid
CID 53775612
(E)-2-prop-2-enylbut-2-enedioic acid
CID 67421997
2,3-Dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid
CID 68656382

Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid?
The IUPAC name of (E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid (CID 88517678) is (E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid?
The canonical SMILES for (E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid is C=CC/C(C(=O)O)=C(\O)C(=O)O.
What is the InChIKey of (E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid?
The InChIKey is KNSLBPYIXZEKSO-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H8O5/c1-2-3-4(6(9)10)5(8)7(11)12/h2,8H,1,3H2,(H,9,10)(H,11,12)/b5-4+.
What are the key properties of (E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid?
(E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid has a molecular weight of 172.14 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-3-prop-2-enylbut-2-enedioic acid is sourced from PubChem (CID 88517678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).