methyl 4-hexadecoxybenzoate

C24H40O3 — CID 4689974

IUPACmethyl 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-23-19-17-22(18-20-23)24(25)26-2/h17-20H,3-16,21H2,1-2H3
InChIKeyWQOJBUZKWYRALG-UHFFFAOYSA-N
MW376.58 g/mol
LogP7.33
Rot. Bonds17

About methyl 4-hexadecoxybenzoate

methyl 4-hexadecoxybenzoate (PubChem CID 4689974) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is methyl 4-hexadecoxybenzoate.

Molecular Properties

Compound Namemethyl 4-hexadecoxybenzoate
PubChem CID4689974
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Namemethyl 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-23-19-17-22(18-20-23)24(25)26-2/h17-20H,3-16,21H2,1-2H3
InChIKeyWQOJBUZKWYRALG-UHFFFAOYSA-N
XLogP7.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.33
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-hexadecoxybenzoate?
The IUPAC name of methyl 4-hexadecoxybenzoate (CID 4689974) is methyl 4-hexadecoxybenzoate.
What is the SMILES notation for methyl 4-hexadecoxybenzoate?
The canonical SMILES for methyl 4-hexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-hexadecoxybenzoate?
The InChIKey is WQOJBUZKWYRALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-23-19-17-22(18-20-23)24(25)26-2/h17-20H,3-16,21H2,1-2H3.
What are the key properties of methyl 4-hexadecoxybenzoate?
methyl 4-hexadecoxybenzoate has a molecular weight of 376.58 g/mol, XLogP of 7.33, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hexadecoxybenzoate is sourced from PubChem (CID 4689974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).