methyl 4-octadecoxybenzoate

C26H44O3 — CID 4189536

IUPACmethyl 4-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-25-21-19-24(20-22-25)26(27)28-2/h19-22H,3-18,23H2,1-2H3
InChIKeyNRYXPVLDVKIIMD-UHFFFAOYSA-N
MW404.64 g/mol
LogP8.11
Rot. Bonds19

About methyl 4-octadecoxybenzoate

methyl 4-octadecoxybenzoate (PubChem CID 4189536) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is methyl 4-octadecoxybenzoate.

Molecular Properties

Compound Namemethyl 4-octadecoxybenzoate
PubChem CID4189536
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Namemethyl 4-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-25-21-19-24(20-22-25)26(27)28-2/h19-22H,3-18,23H2,1-2H3
InChIKeyNRYXPVLDVKIIMD-UHFFFAOYSA-N
XLogP8.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-octadecoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-octadecoxybenzoate?
The IUPAC name of methyl 4-octadecoxybenzoate (CID 4189536) is methyl 4-octadecoxybenzoate.
What is the SMILES notation for methyl 4-octadecoxybenzoate?
The canonical SMILES for methyl 4-octadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-octadecoxybenzoate?
The InChIKey is NRYXPVLDVKIIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-25-21-19-24(20-22-25)26(27)28-2/h19-22H,3-18,23H2,1-2H3.
What are the key properties of methyl 4-octadecoxybenzoate?
methyl 4-octadecoxybenzoate has a molecular weight of 404.64 g/mol, XLogP of 8.11, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-octadecoxybenzoate is sourced from PubChem (CID 4189536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).