(E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal

C18H16O3 — CID 5319187

IUPAC(E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal
SMILESC=CCc1cc(-c2cc(/C=C/C=O)ccc2O)ccc1O
InChIInChI=1S/C18H16O3/c1-2-4-15-12-14(7-9-17(15)20)16-11-13(5-3-10-19)6-8-18(16)21/h2-3,5-12,20-21H,1,4H2/b5-3+
InChIKeyINTLXODHWXUPBA-HWKANZROSA-N
MW280.32 g/mol
LogP3.71
Rot. Bonds5

About (E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal

(E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal (PubChem CID 5319187) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal
PubChem CID5319187
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal
SMILESC=CCc1cc(-c2cc(/C=C/C=O)ccc2O)ccc1O
InChIInChI=1S/C18H16O3/c1-2-4-15-12-14(7-9-17(15)20)16-11-13(5-3-10-19)6-8-18(16)21/h2-3,5-12,20-21H,1,4H2/b5-3+
InChIKeyINTLXODHWXUPBA-HWKANZROSA-N
XLogP3.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal (CID 5319187) is (E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal is C=CCc1cc(-c2cc(/C=C/C=O)ccc2O)ccc1O.
What is the InChIKey of (E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal?
The InChIKey is INTLXODHWXUPBA-HWKANZROSA-N. The full InChI is InChI=1S/C18H16O3/c1-2-4-15-12-14(7-9-17(15)20)16-11-13(5-3-10-19)6-8-18(16)21/h2-3,5-12,20-21H,1,4H2/b5-3+.
What are the key properties of (E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal?
(E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal has a molecular weight of 280.32 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal is sourced from PubChem (CID 5319187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).