6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid

C33H38O3 — CID 11799011

IUPAC6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid
SMILESCCCCCCOc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H38O3/c1-2-3-4-5-12-36-31-11-10-28(26-6-7-27-17-29(32(34)35)9-8-25(27)16-26)18-30(31)33-19-22-13-23(20-33)15-24(14-22)21-33/h6-11,16-18,22-24H,2-5,12-15,19-21H2,1H3,(H,34,35)
InChIKeyBCLMUIMQCLRLNV-UHFFFAOYSA-N
MW482.66 g/mol
LogP8.63
Rot. Bonds9

About 6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid

6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid (PubChem CID 11799011) has the molecular formula C33H38O3 and a molecular weight of 482.66 g/mol. Its IUPAC name is 6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid
PubChem CID11799011
Molecular FormulaC33H38O3
Molecular Weight482.66 g/mol
Exact Mass482.28
IUPAC Name6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid
SMILESCCCCCCOc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H38O3/c1-2-3-4-5-12-36-31-11-10-28(26-6-7-27-17-29(32(34)35)9-8-25(27)16-26)18-30(31)33-19-22-13-23(20-33)15-24(14-22)21-33/h6-11,16-18,22-24H,2-5,12-15,19-21H2,1H3,(H,34,35)
InChIKeyBCLMUIMQCLRLNV-UHFFFAOYSA-N
XLogP8.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid (CID 11799011) is 6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid is CCCCCCOc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid?
The InChIKey is BCLMUIMQCLRLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O3/c1-2-3-4-5-12-36-31-11-10-28(26-6-7-27-17-29(32(34)35)9-8-25(27)16-26)18-30(31)33-19-22-13-23(20-33)15-24(14-22)21-33/h6-11,16-18,22-24H,2-5,12-15,19-21H2,1H3,(H,34,35).
What are the key properties of 6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid?
6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid has a molecular weight of 482.66 g/mol, XLogP of 8.63, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-adamantyl)-4-hexoxyphenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 11799011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).