(E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid

C25H26O2 — CID 19786981

About (E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid (PubChem CID 19786981) has the molecular formula C25H26O2 and a molecular weight of 358.48 g/mol. Its IUPAC name is (E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid
• PubChem CID: 19786981
• Molecular Formula: C25H26O2
• Molecular Weight: 358.48 g/mol
• Exact Mass: 358.19
• IUPAC Name: (E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid
• SMILES: CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(/C=C/C(=O)O)cc3)ccc21
• InChI: InChI=1S/C25H26O2/c1-24(2)15-16-25(3,4)22-17-20(11-13-21(22)24)10-9-18-5-7-19(8-6-18)12-14-23(26)27/h5-8,11-14,17H,15-16H2,1-4H3,(H,26,27)/b14-12+
• InChIKey: QSFNLGOOGOSDLM-WYMLVPIESA-N
• XLogP: 5.53
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.48
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid (CID 19786981) is (E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid is CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(/C=C/C(=O)O)cc3)ccc21.

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

The InChIKey is QSFNLGOOGOSDLM-WYMLVPIESA-N. The full InChI is InChI=1S/C25H26O2/c1-24(2)15-16-25(3,4)22-17-20(11-13-21(22)24)10-9-18-5-7-19(8-6-18)12-14-23(26)27/h5-8,11-14,17H,15-16H2,1-4H3,(H,26,27)/b14-12+.

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

(E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid has a molecular weight of 358.48 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 19786981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).