3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol

C18H20O4 — CID 5319203

IUPAC3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol
SMILESC=CCc1cc(-c2cc(CC(O)CO)ccc2O)ccc1O
InChIInChI=1S/C18H20O4/c1-2-3-14-10-13(5-7-17(14)21)16-9-12(4-6-18(16)22)8-15(20)11-19/h2,4-7,9-10,15,19-22H,1,3,8,11H2
InChIKeyLHJCLTLPXXKFTJ-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.39
Rot. Bonds6

About 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol

3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol (PubChem CID 5319203) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol
PubChem CID5319203
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol
SMILESC=CCc1cc(-c2cc(CC(O)CO)ccc2O)ccc1O
InChIInChI=1S/C18H20O4/c1-2-3-14-10-13(5-7-17(14)21)16-9-12(4-6-18(16)22)8-15(20)11-19/h2,4-7,9-10,15,19-22H,1,3,8,11H2
InChIKeyLHJCLTLPXXKFTJ-UHFFFAOYSA-N
XLogP2.39
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol (CID 5319203) is 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol is C=CCc1cc(-c2cc(CC(O)CO)ccc2O)ccc1O.
What is the InChIKey of 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol?
The InChIKey is LHJCLTLPXXKFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-2-3-14-10-13(5-7-17(14)21)16-9-12(4-6-18(16)22)8-15(20)11-19/h2,4-7,9-10,15,19-22H,1,3,8,11H2.
What are the key properties of 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol?
3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol has a molecular weight of 300.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 5319203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).