(E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid

C26H30O2 — CID 21185962

About (E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 21185962) has the molecular formula C26H30O2 and a molecular weight of 374.52 g/mol. Its IUPAC name is (E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 21185962
• Molecular Formula: C26H30O2
• Molecular Weight: 374.52 g/mol
• Exact Mass: 374.22
• IUPAC Name: (E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid
• SMILES: C=C(c1cccc(/C=C/C(=O)O)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C26H30O2/c1-17-14-22-23(26(5,6)13-12-25(22,3)4)16-21(17)18(2)20-9-7-8-19(15-20)10-11-24(27)28/h7-11,14-16H,2,12-13H2,1,3-6H3,(H,27,28)/b11-10+
• InChIKey: YKRLCFBEYDTXIO-ZHACJKMWSA-N
• XLogP: 6.50
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.52
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid (CID 21185962) is (E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid is C=C(c1cccc(/C=C/C(=O)O)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.

What is the InChIKey of (E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid?

The InChIKey is YKRLCFBEYDTXIO-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H30O2/c1-17-14-22-23(26(5,6)13-12-25(22,3)4)16-21(17)18(2)20-9-7-8-19(15-20)10-11-24(27)28/h7-11,14-16H,2,12-13H2,1,3-6H3,(H,27,28)/b11-10+.

What are the key properties of (E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid?

(E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 374.52 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 21185962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).