3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde

C17H16O3 — CID 123304118

IUPAC3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde
SMILESC=CC(C)Oc1ccc(-c2cc(O)cc(C=O)c2)cc1
InChIInChI=1S/C17H16O3/c1-3-12(2)20-17-6-4-14(5-7-17)15-8-13(11-18)9-16(19)10-15/h3-12,19H,1H2,2H3
InChIKeyMPFAZMDBLWGPTA-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.83
Rot. Bonds5

About 3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde

3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde (PubChem CID 123304118) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde
PubChem CID123304118
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde
SMILESC=CC(C)Oc1ccc(-c2cc(O)cc(C=O)c2)cc1
InChIInChI=1S/C17H16O3/c1-3-12(2)20-17-6-4-14(5-7-17)15-8-13(11-18)9-16(19)10-15/h3-12,19H,1H2,2H3
InChIKeyMPFAZMDBLWGPTA-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde?
The IUPAC name of 3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde (CID 123304118) is 3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde.
What is the SMILES notation for 3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde?
The canonical SMILES for 3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde is C=CC(C)Oc1ccc(-c2cc(O)cc(C=O)c2)cc1.
What is the InChIKey of 3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde?
The InChIKey is MPFAZMDBLWGPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-3-12(2)20-17-6-4-14(5-7-17)15-8-13(11-18)9-16(19)10-15/h3-12,19H,1H2,2H3.
What are the key properties of 3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde?
3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde has a molecular weight of 268.31 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-3-en-2-yloxyphenyl)-5-hydroxybenzaldehyde is sourced from PubChem (CID 123304118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).