octadecyl 1-hydroxynaphthalene-2-carboxylate

C29H44O3 — CID 141232786

IUPACoctadecyl 1-hydroxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C29H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-32-29(31)27-23-22-25-20-17-18-21-26(25)28(27)30/h17-18,20-23,30H,2-16,19,24H2,1H3
InChIKeyGMXXCYUSWUOUCJ-UHFFFAOYSA-N
MW440.67 g/mol
LogP8.96
Rot. Bonds18

About octadecyl 1-hydroxynaphthalene-2-carboxylate

octadecyl 1-hydroxynaphthalene-2-carboxylate (PubChem CID 141232786) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is octadecyl 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Nameoctadecyl 1-hydroxynaphthalene-2-carboxylate
PubChem CID141232786
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Nameoctadecyl 1-hydroxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C29H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-32-29(31)27-23-22-25-20-17-18-21-26(25)28(27)30/h17-18,20-23,30H,2-16,19,24H2,1H3
InChIKeyGMXXCYUSWUOUCJ-UHFFFAOYSA-N
XLogP8.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 58.96
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

tetradecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232785
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 octadecyl 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of octadecyl 1-hydroxynaphthalene-2-carboxylate (CID 141232786) is octadecyl 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for octadecyl 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for octadecyl 1-hydroxynaphthalene-2-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccc2ccccc2c1O.
What is the InChIKey of octadecyl 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is GMXXCYUSWUOUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-32-29(31)27-23-22-25-20-17-18-21-26(25)28(27)30/h17-18,20-23,30H,2-16,19,24H2,1H3.
What are the key properties of octadecyl 1-hydroxynaphthalene-2-carboxylate?
octadecyl 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 440.67 g/mol, XLogP of 8.96, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 141232786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).