methyl 4-(dodecylcarbamoyloxy)benzoate

C21H33NO4 — CID 42645850

IUPACmethyl 4-(dodecylcarbamoyloxy)benzoate
SMILESCCCCCCCCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H33NO4/c1-3-4-5-6-7-8-9-10-11-12-17-22-21(24)26-19-15-13-18(14-16-19)20(23)25-2/h13-16H,3-12,17H2,1-2H3,(H,22,24)
InChIKeyZGXRWVWYCPTGIH-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.48
Rot. Bonds13

About methyl 4-(dodecylcarbamoyloxy)benzoate

methyl 4-(dodecylcarbamoyloxy)benzoate (PubChem CID 42645850) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl 4-(dodecylcarbamoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(dodecylcarbamoyloxy)benzoate
PubChem CID42645850
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Namemethyl 4-(dodecylcarbamoyloxy)benzoate
SMILESCCCCCCCCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H33NO4/c1-3-4-5-6-7-8-9-10-11-12-17-22-21(24)26-19-15-13-18(14-16-19)20(23)25-2/h13-16H,3-12,17H2,1-2H3,(H,22,24)
InChIKeyZGXRWVWYCPTGIH-UHFFFAOYSA-N
XLogP5.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(dodecylcarbamoyloxy)benzoate?
The IUPAC name of methyl 4-(dodecylcarbamoyloxy)benzoate (CID 42645850) is methyl 4-(dodecylcarbamoyloxy)benzoate.
What is the SMILES notation for methyl 4-(dodecylcarbamoyloxy)benzoate?
The canonical SMILES for methyl 4-(dodecylcarbamoyloxy)benzoate is CCCCCCCCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(dodecylcarbamoyloxy)benzoate?
The InChIKey is ZGXRWVWYCPTGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-3-4-5-6-7-8-9-10-11-12-17-22-21(24)26-19-15-13-18(14-16-19)20(23)25-2/h13-16H,3-12,17H2,1-2H3,(H,22,24).
What are the key properties of methyl 4-(dodecylcarbamoyloxy)benzoate?
methyl 4-(dodecylcarbamoyloxy)benzoate has a molecular weight of 363.50 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dodecylcarbamoyloxy)benzoate is sourced from PubChem (CID 42645850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).