octyl 3,4,5-trimethoxybenzoate

C18H28O5 — CID 54343365

IUPACoctyl 3,4,5-trimethoxybenzoate
SMILESCCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H28O5/c1-5-6-7-8-9-10-11-23-18(19)14-12-15(20-2)17(22-4)16(13-14)21-3/h12-13H,5-11H2,1-4H3
InChIKeyUANTZBYKBRQHMF-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.23
Rot. Bonds11

About octyl 3,4,5-trimethoxybenzoate

octyl 3,4,5-trimethoxybenzoate (PubChem CID 54343365) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is octyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Nameoctyl 3,4,5-trimethoxybenzoate
PubChem CID54343365
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Nameoctyl 3,4,5-trimethoxybenzoate
SMILESCCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H28O5/c1-5-6-7-8-9-10-11-23-18(19)14-12-15(20-2)17(22-4)16(13-14)21-3/h12-13H,5-11H2,1-4H3
InChIKeyUANTZBYKBRQHMF-UHFFFAOYSA-N
XLogP4.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze octyl 3,4,5-trimethoxybenzoate with MolForge

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

Launch Full Analysis

Related Compounds

octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 65398645
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
4-(1,3-thiazol-3-ium-3-yl)butyl 4-hexoxy-3,5-dimethoxybenzoate
CID 10027153
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
hexyl 3-amino-4-methoxybenzoate
CID 61310261
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475

Frequently Asked Questions

What is the IUPAC name of octyl 3,4,5-trimethoxybenzoate?
The IUPAC name of octyl 3,4,5-trimethoxybenzoate (CID 54343365) is octyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for octyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for octyl 3,4,5-trimethoxybenzoate is CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of octyl 3,4,5-trimethoxybenzoate?
The InChIKey is UANTZBYKBRQHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-5-6-7-8-9-10-11-23-18(19)14-12-15(20-2)17(22-4)16(13-14)21-3/h12-13H,5-11H2,1-4H3.
What are the key properties of octyl 3,4,5-trimethoxybenzoate?
octyl 3,4,5-trimethoxybenzoate has a molecular weight of 324.42 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 54343365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).