(E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid

C9H10O7 — CID 122391263

IUPAC(E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid
SMILESO=C(O)/C=C(/C=C/C(=O)O)C(O)CC(=O)O
InChIInChI=1S/C9H10O7/c10-6(4-9(15)16)5(3-8(13)14)1-2-7(11)12/h1-3,6,10H,4H2,(H,11,12)(H,13,14)(H,15,16)/b2-1+,5-3-
InChIKeyQZBAPOXIHSUTHJ-WFTYEQLWSA-N
MW230.17 g/mol
LogP-0.53
Rot. Bonds6

About (E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid

(E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid (PubChem CID 122391263) has the molecular formula C9H10O7 and a molecular weight of 230.17 g/mol. Its IUPAC name is (E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid.

Molecular Properties

Compound Name(E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid
PubChem CID122391263
Molecular FormulaC9H10O7
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name(E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid
SMILESO=C(O)/C=C(/C=C/C(=O)O)C(O)CC(=O)O
InChIInChI=1S/C9H10O7/c10-6(4-9(15)16)5(3-8(13)14)1-2-7(11)12/h1-3,6,10H,4H2,(H,11,12)(H,13,14)(H,15,16)/b2-1+,5-3-
InChIKeyQZBAPOXIHSUTHJ-WFTYEQLWSA-N
XLogP-0.53
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid?
The IUPAC name of (E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid (CID 122391263) is (E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid.
What is the SMILES notation for (E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid?
The canonical SMILES for (E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid is O=C(O)/C=C(/C=C/C(=O)O)C(O)CC(=O)O.
What is the InChIKey of (E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid?
The InChIKey is QZBAPOXIHSUTHJ-WFTYEQLWSA-N. The full InChI is InChI=1S/C9H10O7/c10-6(4-9(15)16)5(3-8(13)14)1-2-7(11)12/h1-3,6,10H,4H2,(H,11,12)(H,13,14)(H,15,16)/b2-1+,5-3-.
What are the key properties of (E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid?
(E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid has a molecular weight of 230.17 g/mol, XLogP of -0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-(carboxymethylidene)-5-hydroxyhept-2-enedioic acid is sourced from PubChem (CID 122391263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).