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

C44H46O15 — CID 157072469

IUPAC4-[(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
SMILESCOc1cc(/C=C/C(=O)O)ccc1O.COc1cc(/C=C/C(C)O)ccc1O.COc1cc(/C=C/C=O)ccc1O.O=CC(=O)/C=C(O)/C=C/c1ccc(O)c(CO)c1
InChIInChI=1S/C13H12O5.C11H14O3.C10H10O4.C10H10O3/c14-7-10-5-9(2-4-13(10)18)1-3-11(16)6-12(17)8-15;1-8(12)3-4-9-5-6-10(13)11(7-9)14-2;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-13-10-7-8(3-2-6-11)4-5-9(10)12/h1-6,8,14,16,18H,7H2;3-8,12-13H,1-2H3;2-6,11H,1H3,(H,12,13);2-7,12H,1H3/b3-1+,11-6-;4-3+;5-3+;3-2+
InChIKeyACOYSZQLZHEZEY-LGJBWBIJSA-N
MW814.84 g/mol
LogP6.01
Rot. Bonds14

About 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

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 (PubChem CID 157072469) has the molecular formula C44H46O15 and a molecular weight of 814.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID157072469
Molecular FormulaC44H46O15
Molecular Weight814.84 g/mol
Exact Mass814.28
IUPAC Name4-[(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
SMILESCOc1cc(/C=C/C(=O)O)ccc1O.COc1cc(/C=C/C(C)O)ccc1O.COc1cc(/C=C/C=O)ccc1O.O=CC(=O)/C=C(O)/C=C/c1ccc(O)c(CO)c1
InChIInChI=1S/C13H12O5.C11H14O3.C10H10O4.C10H10O3/c14-7-10-5-9(2-4-13(10)18)1-3-11(16)6-12(17)8-15;1-8(12)3-4-9-5-6-10(13)11(7-9)14-2;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-13-10-7-8(3-2-6-11)4-5-9(10)12/h1-6,8,14,16,18H,7H2;3-8,12-13H,1-2H3;2-6,11H,1H3,(H,12,13);2-7,12H,1H3/b3-1+,11-6-;4-3+;5-3+;3-2+
InChIKeyACOYSZQLZHEZEY-LGJBWBIJSA-N
XLogP6.01
TPSA257.81 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500814.84
LogP ≤ 56.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal
CID 46175117
(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,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
4-[(E)-3-hydroxybut-1-enyl]-2-methoxyphenol
CID 102548714
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
(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,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=C/C(=O)O)ccc1O.COc1cc(/C=C/C(C)O)ccc1O.COc1cc(/C=C/C=O)ccc1O.O=CC(=O)/C=C(O)/C=C/c1ccc(O)c(CO)c1.
What is the InChIKey of 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?
The InChIKey is ACOYSZQLZHEZEY-LGJBWBIJSA-N. The full InChI is InChI=1S/C13H12O5.C11H14O3.C10H10O4.C10H10O3/c14-7-10-5-9(2-4-13(10)18)1-3-11(16)6-12(17)8-15;1-8(12)3-4-9-5-6-10(13)11(7-9)14-2;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-13-10-7-8(3-2-6-11)4-5-9(10)12/h1-6,8,14,16,18H,7H2;3-8,12-13H,1-2H3;2-6,11H,1H3,(H,12,13);2-7,12H,1H3/b3-1+,11-6-;4-3+;5-3+;3-2+.
What are the key properties of 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?
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 has a molecular weight of 814.84 g/mol, XLogP of 6.01, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157072469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).