4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid

C18H18O4 — CID 72714561

IUPAC4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid
SMILESO=C(O)c1ccc(CCCCC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C18H18O4/c19-16-11-9-14(10-12-16)17(20)4-2-1-3-13-5-7-15(8-6-13)18(21)22/h5-12,19H,1-4H2,(H,21,22)
InChIKeyRCTRNCUXVKNQHO-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.69
Rot. Bonds7

About 4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid

4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid (PubChem CID 72714561) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid
PubChem CID72714561
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid
SMILESO=C(O)c1ccc(CCCCC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C18H18O4/c19-16-11-9-14(10-12-16)17(20)4-2-1-3-13-5-7-15(8-6-13)18(21)22/h5-12,19H,1-4H2,(H,21,22)
InChIKeyRCTRNCUXVKNQHO-UHFFFAOYSA-N
XLogP3.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
1,7-bis(4-phenoxyphenyl)heptan-1-one
CID 130400108
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione
CID 165348518
4-(4-iodobutyl)benzoic acid
CID 86118519
4-hydroxy(11C)benzoic acid
CID 11275035
4-(4-benzoylphenyl)-1-phenylbutan-1-one
CID 15737707
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
4-hydroxybenzoic acid;silver
CID 88784168

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid?
The IUPAC name of 4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid (CID 72714561) is 4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid.
What is the SMILES notation for 4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid?
The canonical SMILES for 4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid is O=C(O)c1ccc(CCCCC(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid?
The InChIKey is RCTRNCUXVKNQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c19-16-11-9-14(10-12-16)17(20)4-2-1-3-13-5-7-15(8-6-13)18(21)22/h5-12,19H,1-4H2,(H,21,22).
What are the key properties of 4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid?
4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid is sourced from PubChem (CID 72714561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).