2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid

C24H26O3 — CID 67660330

IUPAC2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C#CC(O)c3ccccc3C(=O)O)ccc21
InChIInChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-16(9-11-19(20)23)10-12-21(25)17-7-5-6-8-18(17)22(26)27/h5-9,11,15,21,25H,13-14H2,1-4H3,(H,26,27)
InChIKeyPZOLYHRKIGRXCU-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.82
Rot. Bonds2

About 2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid

2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid (PubChem CID 67660330) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid.

Molecular Properties

Compound Name2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid
PubChem CID67660330
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C#CC(O)c3ccccc3C(=O)O)ccc21
InChIInChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-16(9-11-19(20)23)10-12-21(25)17-7-5-6-8-18(17)22(26)27/h5-9,11,15,21,25H,13-14H2,1-4H3,(H,26,27)
InChIKeyPZOLYHRKIGRXCU-UHFFFAOYSA-N
XLogP4.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid?
The IUPAC name of 2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid (CID 67660330) is 2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid.
What is the SMILES notation for 2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid?
The canonical SMILES for 2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(C#CC(O)c3ccccc3C(=O)O)ccc21.
What is the InChIKey of 2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid?
The InChIKey is PZOLYHRKIGRXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-16(9-11-19(20)23)10-12-21(25)17-7-5-6-8-18(17)22(26)27/h5-9,11,15,21,25H,13-14H2,1-4H3,(H,26,27).
What are the key properties of 2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid?
2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid has a molecular weight of 362.47 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynyl]benzoic acid is sourced from PubChem (CID 67660330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).