2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid

C25H28O2 — CID 18357913

IUPAC2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid
SMILESCc1cc(C#CCc2ccc3c(c2)C(C)(C)CCC3(C)C)ccc1C(=O)O
InChIInChI=1S/C25H28O2/c1-17-15-18(9-11-20(17)23(26)27)7-6-8-19-10-12-21-22(16-19)25(4,5)14-13-24(21,2)3/h9-12,15-16H,8,13-14H2,1-5H3,(H,26,27)
InChIKeyXHHJYZIGLXQXMR-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.64
Rot. Bonds2

About 2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid

2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid (PubChem CID 18357913) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid
PubChem CID18357913
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid
SMILESCc1cc(C#CCc2ccc3c(c2)C(C)(C)CCC3(C)C)ccc1C(=O)O
InChIInChI=1S/C25H28O2/c1-17-15-18(9-11-20(17)23(26)27)7-6-8-19-10-12-21-22(16-19)25(4,5)14-13-24(21,2)3/h9-12,15-16H,8,13-14H2,1-5H3,(H,26,27)
InChIKeyXHHJYZIGLXQXMR-UHFFFAOYSA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid?
The IUPAC name of 2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid (CID 18357913) is 2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid is Cc1cc(C#CCc2ccc3c(c2)C(C)(C)CCC3(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid?
The InChIKey is XHHJYZIGLXQXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2/c1-17-15-18(9-11-20(17)23(26)27)7-6-8-19-10-12-21-22(16-19)25(4,5)14-13-24(21,2)3/h9-12,15-16H,8,13-14H2,1-5H3,(H,26,27).
What are the key properties of 2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid?
2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid has a molecular weight of 360.50 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]benzoic acid is sourced from PubChem (CID 18357913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).