(3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol

C7H10O4 — CID 90148022

IUPAC(3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol
SMILESC=C(O)/C(O)=C\C(O)=C(/C)O
InChIInChI=1S/C7H10O4/c1-4(8)6(10)3-7(11)5(2)9/h3,8-11H,1H2,2H3/b6-3+,7-5-
InChIKeyNAFUKSIRWZIAGT-MZECIPTHSA-N
MW158.15 g/mol
LogP1.85
Rot. Bonds2

About (3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol

(3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol (PubChem CID 90148022) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol.

Molecular Properties

Compound Name(3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol
PubChem CID90148022
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol
SMILESC=C(O)/C(O)=C\C(O)=C(/C)O
InChIInChI=1S/C7H10O4/c1-4(8)6(10)3-7(11)5(2)9/h3,8-11H,1H2,2H3/b6-3+,7-5-
InChIKeyNAFUKSIRWZIAGT-MZECIPTHSA-N
XLogP1.85
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol?
The IUPAC name of (3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol (CID 90148022) is (3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol.
What is the SMILES notation for (3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol?
The canonical SMILES for (3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol is C=C(O)/C(O)=C\C(O)=C(/C)O.
What is the InChIKey of (3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol?
The InChIKey is NAFUKSIRWZIAGT-MZECIPTHSA-N. The full InChI is InChI=1S/C7H10O4/c1-4(8)6(10)3-7(11)5(2)9/h3,8-11H,1H2,2H3/b6-3+,7-5-.
What are the key properties of (3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol?
(3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol has a molecular weight of 158.15 g/mol, XLogP of 1.85, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-hepta-1,3,5-triene-2,3,5,6-tetrol is sourced from PubChem (CID 90148022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).