5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde

C16H12O2 — CID 89357014

IUPAC5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde
SMILESC#Cc1ccc(-c2ccc(CO)c(C=O)c2)cc1
InChIInChI=1S/C16H12O2/c1-2-12-3-5-13(6-4-12)14-7-8-15(10-17)16(9-14)11-18/h1,3-9,11,17H,10H2
InChIKeyFUDPDGJDTFAFND-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.64
Rot. Bonds3

About 5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde

5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde (PubChem CID 89357014) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde.

Molecular Properties

Compound Name5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde
PubChem CID89357014
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde
SMILESC#Cc1ccc(-c2ccc(CO)c(C=O)c2)cc1
InChIInChI=1S/C16H12O2/c1-2-12-3-5-13(6-4-12)14-7-8-15(10-17)16(9-14)11-18/h1,3-9,11,17H,10H2
InChIKeyFUDPDGJDTFAFND-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde?
The IUPAC name of 5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde (CID 89357014) is 5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde.
What is the SMILES notation for 5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde?
The canonical SMILES for 5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde is C#Cc1ccc(-c2ccc(CO)c(C=O)c2)cc1.
What is the InChIKey of 5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde?
The InChIKey is FUDPDGJDTFAFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c1-2-12-3-5-13(6-4-12)14-7-8-15(10-17)16(9-14)11-18/h1,3-9,11,17H,10H2.
What are the key properties of 5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde?
5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde has a molecular weight of 236.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde is sourced from PubChem (CID 89357014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).