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

C30H40O3 — CID 22634678

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

2-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid (PubChem CID 22634678) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is 2-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
• PubChem CID: 22634678
• Molecular Formula: C30H40O3
• Molecular Weight: 448.65 g/mol
• Exact Mass: 448.30
• IUPAC Name: 2-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
• SMILES: C=C(C(=O)O)c1cccc(-c2cc3c(cc2OCCCCCCC)C(C)(C)CCC3(C)C)c1
• InChI: InChI=1S/C30H40O3/c1-7-8-9-10-11-17-33-27-20-26-25(29(3,4)15-16-30(26,5)6)19-24(27)23-14-12-13-22(18-23)21(2)28(31)32/h12-14,18-20H,2,7-11,15-17H2,1,3-6H3,(H,31,32)
• InChIKey: PMRRARUSSYUKIN-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.65
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid (CID 22634678) is 2-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid.

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

The canonical SMILES for 2-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid is C=C(C(=O)O)c1cccc(-c2cc3c(cc2OCCCCCCC)C(C)(C)CCC3(C)C)c1.

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

The InChIKey is PMRRARUSSYUKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O3/c1-7-8-9-10-11-17-33-27-20-26-25(29(3,4)15-16-30(26,5)6)19-24(27)23-14-12-13-22(18-23)21(2)28(31)32/h12-14,18-20H,2,7-11,15-17H2,1,3-6H3,(H,31,32).

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

2-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 448.65 g/mol, XLogP of 8.15, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22634678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).