(2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid

C8H10O6 — CID 165355300

IUPAC(2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid
SMILESO=C(O)/C=C/[C@@H](O)[C@@H](O)/C=C/C(=O)O
InChIInChI=1S/C8H10O6/c9-5(1-3-7(11)12)6(10)2-4-8(13)14/h1-6,9-10H,(H,11,12)(H,13,14)/b3-1+,4-2+/t5-,6+
InChIKeyFBXCMDCAPUYYLC-RQIFNHTDSA-N
MW202.16 g/mol
LogP-1.01
Rot. Bonds5

About (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid

(2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid (PubChem CID 165355300) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid.

Molecular Properties

Compound Name(2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid
PubChem CID165355300
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name(2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid
SMILESO=C(O)/C=C/[C@@H](O)[C@@H](O)/C=C/C(=O)O
InChIInChI=1S/C8H10O6/c9-5(1-3-7(11)12)6(10)2-4-8(13)14/h1-6,9-10H,(H,11,12)(H,13,14)/b3-1+,4-2+/t5-,6+
InChIKeyFBXCMDCAPUYYLC-RQIFNHTDSA-N
XLogP-1.01
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid?
The IUPAC name of (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid (CID 165355300) is (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid.
What is the SMILES notation for (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid?
The canonical SMILES for (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid is O=C(O)/C=C/[C@@H](O)[C@@H](O)/C=C/C(=O)O.
What is the InChIKey of (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid?
The InChIKey is FBXCMDCAPUYYLC-RQIFNHTDSA-N. The full InChI is InChI=1S/C8H10O6/c9-5(1-3-7(11)12)6(10)2-4-8(13)14/h1-6,9-10H,(H,11,12)(H,13,14)/b3-1+,4-2+/t5-,6+.
What are the key properties of (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid?
(2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid has a molecular weight of 202.16 g/mol, XLogP of -1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid is sourced from PubChem (CID 165355300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).