4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid

C24H26O2 — CID 19786971

IUPAC4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
SMILESCc1cc2c(cc1C#Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H26O2/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)11-8-17-6-9-18(10-7-17)22(25)26/h6-7,9-10,14-15H,12-13H2,1-5H3,(H,25,26)
InChIKeyMRCUIDYZAMUMNN-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.44
Rot. Bonds1

About 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid

4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid (PubChem CID 19786971) has the molecular formula C24H26O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
PubChem CID19786971
Molecular FormulaC24H26O2
Molecular Weight346.47 g/mol
Exact Mass346.19
IUPAC Name4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
SMILESCc1cc2c(cc1C#Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H26O2/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)11-8-17-6-9-18(10-7-17)22(25)26/h6-7,9-10,14-15H,12-13H2,1-5H3,(H,25,26)
InChIKeyMRCUIDYZAMUMNN-UHFFFAOYSA-N
XLogP5.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.44
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 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid (CID 19786971) is 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid is Cc1cc2c(cc1C#Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?
The InChIKey is MRCUIDYZAMUMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)11-8-17-6-9-18(10-7-17)22(25)26/h6-7,9-10,14-15H,12-13H2,1-5H3,(H,25,26).
What are the key properties of 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid?
4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid has a molecular weight of 346.47 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid is sourced from PubChem (CID 19786971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).