tetradecan-4-yl 2-methoxybenzoate

C22H36O3 — CID 531550

IUPACtetradecan-4-yl 2-methoxybenzoate
SMILESCCCCCCCCCCC(CCC)OC(=O)c1ccccc1OC
InChIInChI=1S/C22H36O3/c1-4-6-7-8-9-10-11-12-16-19(15-5-2)25-22(23)20-17-13-14-18-21(20)24-3/h13-14,17-19H,4-12,15-16H2,1-3H3
InChIKeyBXADSDIUNMZOGX-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.55
Rot. Bonds14

About tetradecan-4-yl 2-methoxybenzoate

tetradecan-4-yl 2-methoxybenzoate (PubChem CID 531550) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is tetradecan-4-yl 2-methoxybenzoate.

Molecular Properties

Compound Nametetradecan-4-yl 2-methoxybenzoate
PubChem CID531550
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Nametetradecan-4-yl 2-methoxybenzoate
SMILESCCCCCCCCCCC(CCC)OC(=O)c1ccccc1OC
InChIInChI=1S/C22H36O3/c1-4-6-7-8-9-10-11-12-16-19(15-5-2)25-22(23)20-17-13-14-18-21(20)24-3/h13-14,17-19H,4-12,15-16H2,1-3H3
InChIKeyBXADSDIUNMZOGX-UHFFFAOYSA-N
XLogP6.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentadecan-5-yl 2-methoxybenzoate
CID 531554
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
tetradecan-4-yl 2-chlorobenzoate
CID 531605
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate
CID 21290881
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
tetradecan-5-yl 2-methylbenzoate
CID 531583
decan-4-yl benzoate
CID 13141769
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148

Frequently Asked Questions

What is the IUPAC name of tetradecan-4-yl 2-methoxybenzoate?
The IUPAC name of tetradecan-4-yl 2-methoxybenzoate (CID 531550) is tetradecan-4-yl 2-methoxybenzoate.
What is the SMILES notation for tetradecan-4-yl 2-methoxybenzoate?
The canonical SMILES for tetradecan-4-yl 2-methoxybenzoate is CCCCCCCCCCC(CCC)OC(=O)c1ccccc1OC.
What is the InChIKey of tetradecan-4-yl 2-methoxybenzoate?
The InChIKey is BXADSDIUNMZOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-4-6-7-8-9-10-11-12-16-19(15-5-2)25-22(23)20-17-13-14-18-21(20)24-3/h13-14,17-19H,4-12,15-16H2,1-3H3.
What are the key properties of tetradecan-4-yl 2-methoxybenzoate?
tetradecan-4-yl 2-methoxybenzoate has a molecular weight of 348.53 g/mol, XLogP of 6.55, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-4-yl 2-methoxybenzoate is sourced from PubChem (CID 531550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).