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

C26H32O2 — CID 66896163

IUPAC4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESCC(C)c1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H32O2/c1-17(2)21-16-23-22(25(3,4)13-14-26(23,5)6)15-20(21)12-9-18-7-10-19(11-8-18)24(27)28/h7-12,15-17H,13-14H2,1-6H3,(H,27,28)
InChIKeyKJPMZDDULBTRAG-UHFFFAOYSA-N
MW376.54 g/mol
LogP7.03
Rot. Bonds4

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

4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 66896163) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is 4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
PubChem CID66896163
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESCC(C)c1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H32O2/c1-17(2)21-16-23-22(25(3,4)13-14-26(23,5)6)15-20(21)12-9-18-7-10-19(11-8-18)24(27)28/h7-12,15-17H,13-14H2,1-6H3,(H,27,28)
InChIKeyKJPMZDDULBTRAG-UHFFFAOYSA-N
XLogP7.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (CID 66896163) is 4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is CC(C)c1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The InChIKey is KJPMZDDULBTRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2/c1-17(2)21-16-23-22(25(3,4)13-14-26(23,5)6)15-20(21)12-9-18-7-10-19(11-8-18)24(27)28/h7-12,15-17H,13-14H2,1-6H3,(H,27,28).
What are the key properties of 4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 376.54 g/mol, XLogP of 7.03, 4 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-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 66896163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).