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

C26H34O2 — CID 70007361

IUPAC4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
SMILESCCCc1cc2c(cc1CCc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H34O2/c1-6-7-20-16-22-23(26(4,5)15-14-25(22,2)3)17-21(20)13-10-18-8-11-19(12-9-18)24(27)28/h8-9,11-12,16-17H,6-7,10,13-15H2,1-5H3,(H,27,28)
InChIKeyGCDFBDIFJURQKB-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.47
Rot. Bonds6

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

4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid (PubChem CID 70007361) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
PubChem CID70007361
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
SMILESCCCc1cc2c(cc1CCc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H34O2/c1-6-7-20-16-22-23(26(4,5)15-14-25(22,2)3)17-21(20)13-10-18-8-11-19(12-9-18)24(27)28/h8-9,11-12,16-17H,6-7,10,13-15H2,1-5H3,(H,27,28)
InChIKeyGCDFBDIFJURQKB-UHFFFAOYSA-N
XLogP6.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid?
The IUPAC name of 4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid (CID 70007361) is 4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid is CCCc1cc2c(cc1CCc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid?
The InChIKey is GCDFBDIFJURQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-6-7-20-16-22-23(26(4,5)15-14-25(22,2)3)17-21(20)13-10-18-8-11-19(12-9-18)24(27)28/h8-9,11-12,16-17H,6-7,10,13-15H2,1-5H3,(H,27,28).
What are the key properties of 4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid?
4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid has a molecular weight of 378.56 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 70007361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).