(E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal

C13H16O5 — CID 10824679

IUPAC(E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal
SMILESCOc1cc(OC)c(/C(C=O)=C\CO)cc1OC
InChIInChI=1S/C13H16O5/c1-16-11-7-13(18-3)12(17-2)6-10(11)9(8-15)4-5-14/h4,6-8,14H,5H2,1-3H3/b9-4-
InChIKeyVNJZIMNPESHAEJ-WTKPLQERSA-N
MW252.27 g/mol
LogP1.29
Rot. Bonds6

About (E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal

(E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal (PubChem CID 10824679) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal.

Molecular Properties

Compound Name(E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal
PubChem CID10824679
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal
SMILESCOc1cc(OC)c(/C(C=O)=C\CO)cc1OC
InChIInChI=1S/C13H16O5/c1-16-11-7-13(18-3)12(17-2)6-10(11)9(8-15)4-5-14/h4,6-8,14H,5H2,1-3H3/b9-4-
InChIKeyVNJZIMNPESHAEJ-WTKPLQERSA-N
XLogP1.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-2-(2-methoxy-4-methylphenyl)prop-2-enal
CID 165395610
ethyl 2,4,5-trimethoxybenzenecarboperoxoate
CID 173267868
2-hydroxyethyl 2,4,5-trimethoxybenzoate
CID 35514388
2-(hydroxymethyl)-1-(2,4,5-trimethoxyphenyl)butan-1-one
CID 116923105
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 114970019
5-(fluoromethyl)-2,4-dimethoxybenzoic acid
CID 84680158
5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 115792191
N-ethoxy-2,4,5-trimethoxybenzamide
CID 46536432
2,4,5-trimethoxy-N-propylbenzamide
CID 32736700
2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal
CID 79330789
4-hydroxybenzaldehyde;2,4,5-trimethoxybenzoic acid
CID 157275150
N-[2-(ethylamino)ethyl]-2,4,5-trimethoxybenzamide;hydrochloride
CID 119506932

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal?
The IUPAC name of (E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal (CID 10824679) is (E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal.
What is the SMILES notation for (E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal?
The canonical SMILES for (E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal is COc1cc(OC)c(/C(C=O)=C\CO)cc1OC.
What is the InChIKey of (E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal?
The InChIKey is VNJZIMNPESHAEJ-WTKPLQERSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-11-7-13(18-3)12(17-2)6-10(11)9(8-15)4-5-14/h4,6-8,14H,5H2,1-3H3/b9-4-.
What are the key properties of (E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal?
(E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal has a molecular weight of 252.27 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-2-(2,4,5-trimethoxyphenyl)but-2-enal is sourced from PubChem (CID 10824679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).