3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal

C17H16O5 — CID 162213791

IUPAC3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal
SMILESCc1ccc(/C=C/C=O)cc1O.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H10O2.C7H6O3/c1-8-4-5-9(3-2-6-11)7-10(8)12;8-4-5-1-2-6(9)7(10)3-5/h2-7,12H,1H3;1-4,9-10H/b3-2+;
InChIKeyZTEYGEFBJCGPDY-SQQVDAMQSA-N
MW300.31 g/mol
LogP2.82
Rot. Bonds3

About 3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal

3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal (PubChem CID 162213791) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal.

Molecular Properties

Compound Name3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal
PubChem CID162213791
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal
SMILESCc1ccc(/C=C/C=O)cc1O.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H10O2.C7H6O3/c1-8-4-5-9(3-2-6-11)7-10(8)12;8-4-5-1-2-6(9)7(10)3-5/h2-7,12H,1H3;1-4,9-10H/b3-2+;
InChIKeyZTEYGEFBJCGPDY-SQQVDAMQSA-N
XLogP2.82
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal?
The IUPAC name of 3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal (CID 162213791) is 3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal.
What is the SMILES notation for 3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal?
The canonical SMILES for 3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal is Cc1ccc(/C=C/C=O)cc1O.O=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal?
The InChIKey is ZTEYGEFBJCGPDY-SQQVDAMQSA-N. The full InChI is InChI=1S/C10H10O2.C7H6O3/c1-8-4-5-9(3-2-6-11)7-10(8)12;8-4-5-1-2-6(9)7(10)3-5/h2-7,12H,1H3;1-4,9-10H/b3-2+;.
What are the key properties of 3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal?
3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal has a molecular weight of 300.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal is sourced from PubChem (CID 162213791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).