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

C24H24O3 — CID 22619432

IUPAC4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C#CC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C24H24O3/c1-23(2)13-14-24(3,4)20-15-16(5-11-19(20)23)6-12-21(25)17-7-9-18(10-8-17)22(26)27/h5,7-11,15H,13-14H2,1-4H3,(H,26,27)
InChIKeyFULWBRQCDVJNQS-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.97
Rot. Bonds2

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

4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid (PubChem CID 22619432) has the molecular formula C24H24O3 and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid
PubChem CID22619432
Molecular FormulaC24H24O3
Molecular Weight360.45 g/mol
Exact Mass360.17
IUPAC Name4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C#CC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C24H24O3/c1-23(2)13-14-24(3,4)20-15-16(5-11-19(20)23)6-12-21(25)17-7-9-18(10-8-17)22(26)27/h5,7-11,15H,13-14H2,1-4H3,(H,26,27)
InChIKeyFULWBRQCDVJNQS-UHFFFAOYSA-N
XLogP4.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid?
The IUPAC name of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid (CID 22619432) is 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid.
What is the SMILES notation for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid?
The canonical SMILES for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(C#CC(=O)c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid?
The InChIKey is FULWBRQCDVJNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3/c1-23(2)13-14-24(3,4)20-15-16(5-11-19(20)23)6-12-21(25)17-7-9-18(10-8-17)22(26)27/h5,7-11,15H,13-14H2,1-4H3,(H,26,27).
What are the key properties of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid?
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid has a molecular weight of 360.45 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-ynoyl]benzoic acid is sourced from PubChem (CID 22619432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).