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

C26H32O2 — CID 10022432

IUPAC4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
SMILESCCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H32O2/c1-7-19-15-22-23(26(5,6)13-12-25(22,3)4)16-21(19)17(2)14-18-8-10-20(11-9-18)24(27)28/h8-11,14-16H,7,12-13H2,1-6H3,(H,27,28)/b17-14+
InChIKeyJVJDJWBKWUKBOF-SAPNQHFASA-N
MW376.54 g/mol
LogP6.86
Rot. Bonds4

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

4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid (PubChem CID 10022432) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is 4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
PubChem CID10022432
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
SMILESCCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H32O2/c1-7-19-15-22-23(26(5,6)13-12-25(22,3)4)16-21(19)17(2)14-18-8-10-20(11-9-18)24(27)28/h8-11,14-16H,7,12-13H2,1-6H3,(H,27,28)/b17-14+
InChIKeyJVJDJWBKWUKBOF-SAPNQHFASA-N
XLogP6.86
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 ≤ 56.86
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-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid (CID 10022432) is 4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid is CCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is JVJDJWBKWUKBOF-SAPNQHFASA-N. The full InChI is InChI=1S/C26H32O2/c1-7-19-15-22-23(26(5,6)13-12-25(22,3)4)16-21(19)17(2)14-18-8-10-20(11-9-18)24(27)28/h8-11,14-16H,7,12-13H2,1-6H3,(H,27,28)/b17-14+.
What are the key properties of 4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 376.54 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 10022432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).