(3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one

C13H14O5 — CID 130295541

IUPAC(3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one
SMILESO=C(/C=C(O)/C=C/c1ccc(O)c(CO)c1)CO
InChIInChI=1S/C13H14O5/c14-7-10-5-9(2-4-13(10)18)1-3-11(16)6-12(17)8-15/h1-6,14-16,18H,7-8H2/b3-1+,11-6-
InChIKeyJDQBJHAHAUWOQD-OTCDTDDGSA-N
MW250.25 g/mol
LogP0.90
Rot. Bonds5

About (3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one

(3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one (PubChem CID 130295541) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one
PubChem CID130295541
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one
SMILESO=C(/C=C(O)/C=C/c1ccc(O)c(CO)c1)CO
InChIInChI=1S/C13H14O5/c14-7-10-5-9(2-4-13(10)18)1-3-11(16)6-12(17)8-15/h1-6,14-16,18H,7-8H2/b3-1+,11-6-
InChIKeyJDQBJHAHAUWOQD-OTCDTDDGSA-N
XLogP0.90
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one;(1E,6E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 158866667
(1E,6E)-7-[3,4-bis(hydroxymethyl)phenyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 173481185
(1E,6E)-5-hydroxy-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-1-(1H-indol-4-yl)hepta-1,4,6-trien-3-one
CID 159972505
5-[(E)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethenyl]benzene-1,3-diol
CID 121295383
3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 76788614
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332544
4-[(E)-3-hydroxybut-1-enyl]-2-methoxyphenol;(3Z,5E)-4-hydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-oxohexa-3,5-dienal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 157072469
1-(2-chloro-4-hydroxy-3-methoxyphenyl)-5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-1,4-dien-3-one
CID 123470022
ethyl 4-acetyl-7-[4-hydroxy-3-(hydroxymethyl)phenyl]-5-oxohept-6-enoate
CID 90830026
(2,2-dimethyl-1,3-benzodioxol-5-yl) 5-[4-hydroxy-3-(hydroxymethyl)phenyl]penta-2,4-dienoate
CID 123887226

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one?
The IUPAC name of (3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one (CID 130295541) is (3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one.
What is the SMILES notation for (3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one?
The canonical SMILES for (3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one is O=C(/C=C(O)/C=C/c1ccc(O)c(CO)c1)CO.
What is the InChIKey of (3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one?
The InChIKey is JDQBJHAHAUWOQD-OTCDTDDGSA-N. The full InChI is InChI=1S/C13H14O5/c14-7-10-5-9(2-4-13(10)18)1-3-11(16)6-12(17)8-15/h1-6,14-16,18H,7-8H2/b3-1+,11-6-.
What are the key properties of (3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one?
(3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one has a molecular weight of 250.25 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1,4-dihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexa-3,5-dien-2-one is sourced from PubChem (CID 130295541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).