methyl 3-hexadecoxybenzoate

C24H40O3 — CID 4120205

IUPACmethyl 3-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1cccc(C(=O)OC)c1
InChIInChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-23-19-17-18-22(21-23)24(25)26-2/h17-19,21H,3-16,20H2,1-2H3
InChIKeyDGSUCERRDKPGSO-UHFFFAOYSA-N
MW376.58 g/mol
LogP7.33
Rot. Bonds17

About methyl 3-hexadecoxybenzoate

methyl 3-hexadecoxybenzoate (PubChem CID 4120205) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is methyl 3-hexadecoxybenzoate.

Molecular Properties

Compound Namemethyl 3-hexadecoxybenzoate
PubChem CID4120205
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Namemethyl 3-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1cccc(C(=O)OC)c1
InChIInChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-23-19-17-18-22(21-23)24(25)26-2/h17-19,21H,3-16,20H2,1-2H3
InChIKeyDGSUCERRDKPGSO-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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Related Compounds

3-Phenoxybenzoic acid
CID 19539
3-Phenoxybenzaldehyde
CID 38284
Eugenyl benzoate
CID 62362
Phenyl benzoate
CID 7169
3-Methoxybenzoic Acid
CID 11461
3-Methoxybenzaldehyde
CID 11569
Ethyl anisate
CID 60979
Ethyl 2-Methoxybenzoate
CID 81784
p-Acetylphenyl acetate
CID 83063
4-Fluoro-3-phenoxybenzoic acid
CID 157032
Ethyl 4-ethoxybenzoate
CID 90232
1,2-Ethanedione, 1,2-bis(3-methoxyphenyl)-
CID 123493

Frequently Asked Questions

What is the IUPAC name of methyl 3-hexadecoxybenzoate?
The IUPAC name of methyl 3-hexadecoxybenzoate (CID 4120205) is methyl 3-hexadecoxybenzoate.
What is the SMILES notation for methyl 3-hexadecoxybenzoate?
The canonical SMILES for methyl 3-hexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-hexadecoxybenzoate?
The InChIKey is DGSUCERRDKPGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-23-19-17-18-22(21-23)24(25)26-2/h17-19,21H,3-16,20H2,1-2H3.
What are the key properties of methyl 3-hexadecoxybenzoate?
methyl 3-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 3-hexadecoxybenzoate is sourced from PubChem (CID 4120205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).