(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

C10H10O3 — CID 5280536

IUPAC(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
SMILESCOc1cc(/C=C/C=O)ccc1O
InChIInChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
InChIKeyDKZBBWMURDFHNE-NSCUHMNNSA-N
MW178.19 g/mol
LogP1.61
Rot. Bonds3

About (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal (PubChem CID 5280536) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
PubChem CID5280536
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
SMILESCOc1cc(/C=C/C=O)ccc1O
InChIInChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
InChIKeyDKZBBWMURDFHNE-NSCUHMNNSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal (CID 5280536) is (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal is COc1cc(/C=C/C=O)ccc1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The InChIKey is DKZBBWMURDFHNE-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+.
What are the key properties of (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal has a molecular weight of 178.19 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 5280536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).