4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol

C16H18O4 — CID 174730907

IUPAC4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.O=Cc1ccc(O)cc1
InChIInChI=1S/C9H12O2.C7H6O2/c1-2-9(10,11)8-6-4-3-5-7-8;8-5-6-1-3-7(9)4-2-6/h3-7,10-11H,2H2,1H3;1-5,9H
InChIKeyJGXLDMYOZVJOHB-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.44
Rot. Bonds3

About 4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol

4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol (PubChem CID 174730907) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol.

Molecular Properties

Compound Name4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol
PubChem CID174730907
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.O=Cc1ccc(O)cc1
InChIInChI=1S/C9H12O2.C7H6O2/c1-2-9(10,11)8-6-4-3-5-7-8;8-5-6-1-3-7(9)4-2-6/h3-7,10-11H,2H2,1H3;1-5,9H
InChIKeyJGXLDMYOZVJOHB-UHFFFAOYSA-N
XLogP2.44
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
ethanol;4-hydroxybenzaldehyde
CID 172788634
bis(1-phenylpropane-1,1-diol);phosphoric acid
CID 175284612
chloroethane;4-hydroxybenzaldehyde
CID 174574301
diphenyl carbonate;phenol;1-phenylpropane-1,1-diol
CID 174410153
acetic acid;4-hydroxybenzaldehyde
CID 86610069
aniline;1-phenylpropane-1,1-diol
CID 159835517
1-phenylpropane-1,1-diol;tetrakis(hydroxymethyl)phosphanium
CID 174332580
4-hydroxybenzaldehyde;1-(2-hydroxyphenyl)butan-2-one
CID 174470153
4-hydroxybenzaldehyde;propan-2-ol
CID 18939132
benzaldehyde;ethane;propane
CID 91184446
4-(4-hydroxyphenyl)benzaldehyde
CID 2759299

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol?
The IUPAC name of 4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol (CID 174730907) is 4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol.
What is the SMILES notation for 4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol?
The canonical SMILES for 4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol is CCC(O)(O)c1ccccc1.O=Cc1ccc(O)cc1.
What is the InChIKey of 4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol?
The InChIKey is JGXLDMYOZVJOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C7H6O2/c1-2-9(10,11)8-6-4-3-5-7-8;8-5-6-1-3-7(9)4-2-6/h3-7,10-11H,2H2,1H3;1-5,9H.
What are the key properties of 4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol?
4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol has a molecular weight of 274.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol is sourced from PubChem (CID 174730907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).