(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal

C13H12O5 — CID 46175117

IUPAC(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal
SMILESCOc1cc(/C=C/C(O)=C/C(=O)C=O)ccc1O
InChIInChI=1S/C13H12O5/c1-18-13-6-9(3-5-12(13)17)2-4-10(15)7-11(16)8-14/h2-8,15,17H,1H3/b4-2+,10-7-
InChIKeyOTJQMAJNRFNGJB-OLNNHYSCSA-N
MW248.23 g/mol
LogP1.62
Rot. Bonds5

About (3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal

(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal (PubChem CID 46175117) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal.

Molecular Properties

Compound Name(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal
PubChem CID46175117
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal
SMILESCOc1cc(/C=C/C(O)=C/C(=O)C=O)ccc1O
InChIInChI=1S/C13H12O5/c1-18-13-6-9(3-5-12(13)17)2-4-10(15)7-11(16)8-14/h2-8,15,17H,1H3/b4-2+,10-7-
InChIKeyOTJQMAJNRFNGJB-OLNNHYSCSA-N
XLogP1.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
(4Z)-5-hydroxy-7-(4-hydroxy-3-(125I)iodo-5-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 165367501
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-nitrophenyl)hepta-1,4,6-trien-3-one
CID 175836037
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-indol-6-yl)hepta-1,4,6-trien-3-one
CID 118672521
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal?
The IUPAC name of (3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal (CID 46175117) is (3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal.
What is the SMILES notation for (3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal?
The canonical SMILES for (3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal is COc1cc(/C=C/C(O)=C/C(=O)C=O)ccc1O.
What is the InChIKey of (3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal?
The InChIKey is OTJQMAJNRFNGJB-OLNNHYSCSA-N. The full InChI is InChI=1S/C13H12O5/c1-18-13-6-9(3-5-12(13)17)2-4-10(15)7-11(16)8-14/h2-8,15,17H,1H3/b4-2+,10-7-.
What are the key properties of (3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal?
(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal has a molecular weight of 248.23 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal is sourced from PubChem (CID 46175117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).