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

C30H40O2 — CID 10113682

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

4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid (PubChem CID 10113682) has the molecular formula C30H40O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid
• PubChem CID: 10113682
• Molecular Formula: C30H40O2
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.30
• IUPAC Name: 4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid
• SMILES: CCCC(/C=C/c1ccc(C(=O)O)cc1)(CCC)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C30H40O2/c1-7-16-30(17-8-2,18-15-22-9-11-23(12-10-22)27(31)32)24-13-14-25-26(21-24)29(5,6)20-19-28(25,3)4/h9-15,18,21H,7-8,16-17,19-20H2,1-6H3,(H,31,32)/b18-15+
• InChIKey: YYABUTJDXTYWCW-OBGWFSINSA-N
• XLogP: 8.29
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.65
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid?

The IUPAC name of 4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid (CID 10113682) is 4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid.

What is the SMILES notation for 4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid?

The canonical SMILES for 4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid is CCCC(/C=C/c1ccc(C(=O)O)cc1)(CCC)c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid?

The InChIKey is YYABUTJDXTYWCW-OBGWFSINSA-N. The full InChI is InChI=1S/C30H40O2/c1-7-16-30(17-8-2,18-15-22-9-11-23(12-10-22)27(31)32)24-13-14-25-26(21-24)29(5,6)20-19-28(25,3)4/h9-15,18,21H,7-8,16-17,19-20H2,1-6H3,(H,31,32)/b18-15+.

What are the key properties of 4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid?

4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid has a molecular weight of 432.65 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid is sourced from PubChem (CID 10113682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).