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

Diflunisal
CID 3059
Cannabidiolic acid
CID 160570
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CID 7104
Cannabigerolic Acid
CID 6449999
Ginkgolic acid
CID 5281858
Ginkgoneolic acid
CID 161306
Aurintricarboxylic Acid
CID 2259
Anacardic Acid
CID 167551
Pamoic Acid
CID 8546
Resistomycin
CID 135430323
Ginkgolic acid II
CID 5469634
1,4-Dihydroxy-2-naphthoic acid
CID 671

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).