(E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid

C9H10O5 — CID 145434426

IUPAC(E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid
SMILESC=C(C(=O)O)/C(O)=C\C(=C/C)C(=O)O
InChIInChI=1S/C9H10O5/c1-3-6(9(13)14)4-7(10)5(2)8(11)12/h3-4,10H,2H2,1H3,(H,11,12)(H,13,14)/b6-3+,7-4+
InChIKeyLSBMRYPBADEDQR-XOKGJFMYSA-N
MW198.17 g/mol
LogP1.10
Rot. Bonds4

About (E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid

(E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid (PubChem CID 145434426) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is (E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid.

Molecular Properties

Compound Name(E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid
PubChem CID145434426
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid
SMILESC=C(C(=O)O)/C(O)=C\C(=C/C)C(=O)O
InChIInChI=1S/C9H10O5/c1-3-6(9(13)14)4-7(10)5(2)8(11)12/h3-4,10H,2H2,1H3,(H,11,12)(H,13,14)/b6-3+,7-4+
InChIKeyLSBMRYPBADEDQR-XOKGJFMYSA-N
XLogP1.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-ethylidenepent-3-enoic acid
CID 162183190
2-methylidenepropanedioic acid;hydrate
CID 158875494
(E)-2-(methylboranylidenemethyl)but-2-enoic acid
CID 145178417
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
2-prop-1-enylbut-2-enedioic acid
CID 57025345
(E)-2-hydroxy-4-methylidenepent-2-enedioic acid
CID 45479635
(E)-2-[(Z)-2-(butanoylamino)-2-(methylideneamino)ethenyl]but-2-enoic acid
CID 166805845
(3Z)-4,6-dimethyl-2-methylidenehepta-3,5-dienoic acid
CID 145123448
2-(2-methylprop-2-enylidene)propanedioic acid
CID 87996037
2-ethenylbut-2-enedioic acid
CID 54086749
(E)-2-prop-1-en-2-ylbut-2-enoic acid
CID 89227365
ethene;(E)-2-(1-hydroxyethenyl)but-2-enal
CID 178007347

Frequently Asked Questions

What is the IUPAC name of (E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid?
The IUPAC name of (E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid (CID 145434426) is (E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid.
What is the SMILES notation for (E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid?
The canonical SMILES for (E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid is C=C(C(=O)O)/C(O)=C\C(=C/C)C(=O)O.
What is the InChIKey of (E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid?
The InChIKey is LSBMRYPBADEDQR-XOKGJFMYSA-N. The full InChI is InChI=1S/C9H10O5/c1-3-6(9(13)14)4-7(10)5(2)8(11)12/h3-4,10H,2H2,1H3,(H,11,12)(H,13,14)/b6-3+,7-4+.
What are the key properties of (E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid?
(E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid has a molecular weight of 198.17 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid is sourced from PubChem (CID 145434426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).