4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid

C32H40O3 — CID 67584296

IUPAC4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid
SMILESCCCCCCCOc1cc(C=Cc2ccc(C(=O)O)cc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H40O3/c1-2-3-4-5-6-15-35-30-19-24(8-7-23-9-12-28(13-10-23)31(33)34)11-14-29(30)32-20-25-16-26(21-32)18-27(17-25)22-32/h7-14,19,25-27H,2-6,15-18,20-22H2,1H3,(H,33,34)
InChIKeyAXBQORMADCRJGM-UHFFFAOYSA-N
MW472.67 g/mol
LogP8.37
Rot. Bonds11

About 4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid

4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid (PubChem CID 67584296) has the molecular formula C32H40O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is 4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid
PubChem CID67584296
Molecular FormulaC32H40O3
Molecular Weight472.67 g/mol
Exact Mass472.30
IUPAC Name4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid
SMILESCCCCCCCOc1cc(C=Cc2ccc(C(=O)O)cc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H40O3/c1-2-3-4-5-6-15-35-30-19-24(8-7-23-9-12-28(13-10-23)31(33)34)11-14-29(30)32-20-25-16-26(21-32)18-27(17-25)22-32/h7-14,19,25-27H,2-6,15-18,20-22H2,1H3,(H,33,34)
InChIKeyAXBQORMADCRJGM-UHFFFAOYSA-N
XLogP8.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid (CID 67584296) is 4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid is CCCCCCCOc1cc(C=Cc2ccc(C(=O)O)cc2)ccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid?
The InChIKey is AXBQORMADCRJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O3/c1-2-3-4-5-6-15-35-30-19-24(8-7-23-9-12-28(13-10-23)31(33)34)11-14-29(30)32-20-25-16-26(21-32)18-27(17-25)22-32/h7-14,19,25-27H,2-6,15-18,20-22H2,1H3,(H,33,34).
What are the key properties of 4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid?
4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid has a molecular weight of 472.67 g/mol, XLogP of 8.37, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid is sourced from PubChem (CID 67584296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).