tetradecyl 1-hydroxynaphthalene-2-carboxylate

C25H36O3 — CID 141232785

IUPACtetradecyl 1-hydroxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C25H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-28-25(27)23-19-18-21-16-13-14-17-22(21)24(23)26/h13-14,16-19,26H,2-12,15,20H2,1H3
InChIKeyMXFISISIRFUJJT-UHFFFAOYSA-N
MW384.56 g/mol
LogP7.40
Rot. Bonds14

About tetradecyl 1-hydroxynaphthalene-2-carboxylate

tetradecyl 1-hydroxynaphthalene-2-carboxylate (PubChem CID 141232785) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is tetradecyl 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Nametetradecyl 1-hydroxynaphthalene-2-carboxylate
PubChem CID141232785
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Nametetradecyl 1-hydroxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C25H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-28-25(27)23-19-18-21-16-13-14-17-22(21)24(23)26/h13-14,16-19,26H,2-12,15,20H2,1H3
InChIKeyMXFISISIRFUJJT-UHFFFAOYSA-N
XLogP7.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232786
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of tetradecyl 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of tetradecyl 1-hydroxynaphthalene-2-carboxylate (CID 141232785) is tetradecyl 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for tetradecyl 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for tetradecyl 1-hydroxynaphthalene-2-carboxylate is CCCCCCCCCCCCCCOC(=O)c1ccc2ccccc2c1O.
What is the InChIKey of tetradecyl 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is MXFISISIRFUJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-28-25(27)23-19-18-21-16-13-14-17-22(21)24(23)26/h13-14,16-19,26H,2-12,15,20H2,1H3.
What are the key properties of tetradecyl 1-hydroxynaphthalene-2-carboxylate?
tetradecyl 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 384.56 g/mol, XLogP of 7.40, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 141232785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).