3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid

C17H18O5 — CID 18682986

IUPAC3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid
SMILESO=C(O)c1cccc(C(O)CCc2cccc(C(O)O)c2)c1
InChIInChI=1S/C17H18O5/c18-15(12-4-2-6-14(10-12)17(21)22)8-7-11-3-1-5-13(9-11)16(19)20/h1-6,9-10,15-16,18-20H,7-8H2,(H,21,22)
InChIKeySFSZJHFPAFWASU-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.03
Rot. Bonds6

About 3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid

3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid (PubChem CID 18682986) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid
PubChem CID18682986
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid
SMILESO=C(O)c1cccc(C(O)CCc2cccc(C(O)O)c2)c1
InChIInChI=1S/C17H18O5/c18-15(12-4-2-6-14(10-12)17(21)22)8-7-11-3-1-5-13(9-11)16(19)20/h1-6,9-10,15-16,18-20H,7-8H2,(H,21,22)
InChIKeySFSZJHFPAFWASU-UHFFFAOYSA-N
XLogP2.03
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
3-(1,5-dihydroxyhexyl)benzoic acid
CID 175571650
3-(3-hydroxypentyl)benzoic acid
CID 174536442
1,3-bis(3-aminophenyl)propan-1-ol
CID 12932007
1,3-bis(3-methylphenyl)propan-1-ol
CID 105077889
[3-(2-hydroxyethyl)phenyl]methanediol
CID 57042449
(1R)-1,3-diphenylpropan-1-ol
CID 11845542
3-(3-aminophenyl)-1-phenylpropan-1-ol
CID 12932006
3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid
CID 73456144
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid
CID 19926495

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid?
The IUPAC name of 3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid (CID 18682986) is 3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid.
What is the SMILES notation for 3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid?
The canonical SMILES for 3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid is O=C(O)c1cccc(C(O)CCc2cccc(C(O)O)c2)c1.
What is the InChIKey of 3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid?
The InChIKey is SFSZJHFPAFWASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c18-15(12-4-2-6-14(10-12)17(21)22)8-7-11-3-1-5-13(9-11)16(19)20/h1-6,9-10,15-16,18-20H,7-8H2,(H,21,22).
What are the key properties of 3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid?
3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid is sourced from PubChem (CID 18682986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).