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

C30H40O3 — CID 54251310

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

3-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid (PubChem CID 54251310) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is 3-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
• PubChem CID: 54251310
• Molecular Formula: C30H40O3
• Molecular Weight: 448.65 g/mol
• Exact Mass: 448.30
• IUPAC Name: 3-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
• SMILES: CCCCCCCOc1cc2c(cc1-c1cccc(C=CC(=O)O)c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C30H40O3/c1-6-7-8-9-10-18-33-27-21-26-25(29(2,3)16-17-30(26,4)5)20-24(27)23-13-11-12-22(19-23)14-15-28(31)32/h11-15,19-21H,6-10,16-18H2,1-5H3,(H,31,32)
• InChIKey: QWYLCJZESFQTMT-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 3-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid?

The IUPAC name of 3-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid (CID 54251310) is 3-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid.

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

The canonical SMILES for 3-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid is CCCCCCCOc1cc2c(cc1-c1cccc(C=CC(=O)O)c1)C(C)(C)CCC2(C)C.

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

The InChIKey is QWYLCJZESFQTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O3/c1-6-7-8-9-10-18-33-27-21-26-25(29(2,3)16-17-30(26,4)5)20-24(27)23-13-11-12-22(19-23)14-15-28(31)32/h11-15,19-21H,6-10,16-18H2,1-5H3,(H,31,32).

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

3-[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 3-[3-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54251310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).