dodecyl 4-methoxy-3-methylbenzoate

C21H34O3 — CID 54385488

IUPACdodecyl 4-methoxy-3-methylbenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-16-24-21(22)19-14-15-20(23-3)18(2)17-19/h14-15,17H,4-13,16H2,1-3H3
InChIKeyVCYAOVONBQCJTC-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.08
Rot. Bonds13

About dodecyl 4-methoxy-3-methylbenzoate

dodecyl 4-methoxy-3-methylbenzoate (PubChem CID 54385488) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is dodecyl 4-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namedodecyl 4-methoxy-3-methylbenzoate
PubChem CID54385488
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namedodecyl 4-methoxy-3-methylbenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-16-24-21(22)19-14-15-20(23-3)18(2)17-19/h14-15,17H,4-13,16H2,1-3H3
InChIKeyVCYAOVONBQCJTC-UHFFFAOYSA-N
XLogP6.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.08
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

hexyl 3,4-dimethylbenzoate
CID 91752170
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
hexyl 3-amino-4-methoxybenzoate
CID 61310261
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
nonyl 4-amino-3-methylbenzoate
CID 63450150
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-methoxy-3-methylbenzoate?
The IUPAC name of dodecyl 4-methoxy-3-methylbenzoate (CID 54385488) is dodecyl 4-methoxy-3-methylbenzoate.
What is the SMILES notation for dodecyl 4-methoxy-3-methylbenzoate?
The canonical SMILES for dodecyl 4-methoxy-3-methylbenzoate is CCCCCCCCCCCCOC(=O)c1ccc(OC)c(C)c1.
What is the InChIKey of dodecyl 4-methoxy-3-methylbenzoate?
The InChIKey is VCYAOVONBQCJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-16-24-21(22)19-14-15-20(23-3)18(2)17-19/h14-15,17H,4-13,16H2,1-3H3.
What are the key properties of dodecyl 4-methoxy-3-methylbenzoate?
dodecyl 4-methoxy-3-methylbenzoate has a molecular weight of 334.50 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-methoxy-3-methylbenzoate is sourced from PubChem (CID 54385488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).