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

C24H26O4 — CID 70214603

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

4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid (PubChem CID 70214603) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid
• PubChem CID: 70214603
• Molecular Formula: C24H26O4
• Molecular Weight: 378.47 g/mol
• Exact Mass: 378.18
• IUPAC Name: 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid
• SMILES: CC1(C)CCC(C)(C)c2cc(C=CC(=O)Oc3ccc(C(=O)O)cc3)ccc21
• InChI: InChI=1S/C24H26O4/c1-23(2)13-14-24(3,4)20-15-16(5-11-19(20)23)6-12-21(25)28-18-9-7-17(8-10-18)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)
• InChIKey: YKZICHOBMNYLRM-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.47
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid?

The IUPAC name of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid (CID 70214603) is 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid.

What is the SMILES notation for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid?

The canonical SMILES for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid is CC1(C)CCC(C)(C)c2cc(C=CC(=O)Oc3ccc(C(=O)O)cc3)ccc21.

What is the InChIKey of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid?

The InChIKey is YKZICHOBMNYLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-23(2)13-14-24(3,4)20-15-16(5-11-19(20)23)6-12-21(25)28-18-9-7-17(8-10-18)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27).

What are the key properties of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid?

4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid has a molecular weight of 378.47 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid is sourced from PubChem (CID 70214603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).