4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid

C20H20O4 — CID 18357906

IUPAC4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1cc(CC#Cc2ccc(C(=O)O)c(O)c2)ccc1O
InChIInChI=1S/C20H20O4/c1-20(2,3)16-11-13(8-10-17(16)21)5-4-6-14-7-9-15(19(23)24)18(22)12-14/h7-12,21-22H,5H2,1-3H3,(H,23,24)
InChIKeyCXEOFTLVNKPBFL-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.69
Rot. Bonds2

About 4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid

4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid (PubChem CID 18357906) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid
PubChem CID18357906
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1cc(CC#Cc2ccc(C(=O)O)c(O)c2)ccc1O
InChIInChI=1S/C20H20O4/c1-20(2,3)16-11-13(8-10-17(16)21)5-4-6-14-7-9-15(19(23)24)18(22)12-14/h7-12,21-22H,5H2,1-3H3,(H,23,24)
InChIKeyCXEOFTLVNKPBFL-UHFFFAOYSA-N
XLogP3.69
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255
2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol
CID 170468279
4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid
CID 57210672
2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid
CID 18357913
5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid
CID 57308275
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol
CID 155684013
4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
CID 19870017
bis(2-tert-butyl-4-ethylphenol);methane
CID 174954816
2-tert-butyl-4-(phosphorosooxymethyl)phenol
CID 175331507
2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid
CID 175040042
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid (CID 18357906) is 4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid is CC(C)(C)c1cc(CC#Cc2ccc(C(=O)O)c(O)c2)ccc1O.
What is the InChIKey of 4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid?
The InChIKey is CXEOFTLVNKPBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-20(2,3)16-11-13(8-10-17(16)21)5-4-6-14-7-9-15(19(23)24)18(22)12-14/h7-12,21-22H,5H2,1-3H3,(H,23,24).
What are the key properties of 4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid?
4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid has a molecular weight of 324.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-tert-butyl-4-hydroxyphenyl)prop-1-ynyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 18357906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).