methyl 3-tetradecoxybenzoate

C22H36O3 — CID 5152765

IUPACmethyl 3-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1cccc(C(=O)OC)c1
InChIInChI=1S/C22H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-25-21-17-15-16-20(19-21)22(23)24-2/h15-17,19H,3-14,18H2,1-2H3
InChIKeySLZPMAFMEORNOE-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.55
Rot. Bonds15

About methyl 3-tetradecoxybenzoate

methyl 3-tetradecoxybenzoate (PubChem CID 5152765) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is methyl 3-tetradecoxybenzoate.

Molecular Properties

Compound Namemethyl 3-tetradecoxybenzoate
PubChem CID5152765
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Namemethyl 3-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1cccc(C(=O)OC)c1
InChIInChI=1S/C22H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-25-21-17-15-16-20(19-21)22(23)24-2/h15-17,19H,3-14,18H2,1-2H3
InChIKeySLZPMAFMEORNOE-UHFFFAOYSA-N
XLogP6.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
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

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-tetradecoxybenzoate?
The IUPAC name of methyl 3-tetradecoxybenzoate (CID 5152765) is methyl 3-tetradecoxybenzoate.
What is the SMILES notation for methyl 3-tetradecoxybenzoate?
The canonical SMILES for methyl 3-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-tetradecoxybenzoate?
The InChIKey is SLZPMAFMEORNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-25-21-17-15-16-20(19-21)22(23)24-2/h15-17,19H,3-14,18H2,1-2H3.
What are the key properties of methyl 3-tetradecoxybenzoate?
methyl 3-tetradecoxybenzoate has a molecular weight of 348.53 g/mol, XLogP of 6.55, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tetradecoxybenzoate is sourced from PubChem (CID 5152765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).