methyl 4-(butylcarbamoyloxy)benzoate

C13H17NO4 — CID 45270757

IUPACmethyl 4-(butylcarbamoyloxy)benzoate
SMILESCCCCNC(=O)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H17NO4/c1-3-4-9-14-13(16)18-11-7-5-10(6-8-11)12(15)17-2/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyVWBUXQIXDKIMJH-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.36
Rot. Bonds5

About methyl 4-(butylcarbamoyloxy)benzoate

methyl 4-(butylcarbamoyloxy)benzoate (PubChem CID 45270757) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-(butylcarbamoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(butylcarbamoyloxy)benzoate
PubChem CID45270757
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 4-(butylcarbamoyloxy)benzoate
SMILESCCCCNC(=O)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H17NO4/c1-3-4-9-14-13(16)18-11-7-5-10(6-8-11)12(15)17-2/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyVWBUXQIXDKIMJH-UHFFFAOYSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.36
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-(butylcarbamoyloxy)benzoate?
The IUPAC name of methyl 4-(butylcarbamoyloxy)benzoate (CID 45270757) is methyl 4-(butylcarbamoyloxy)benzoate.
What is the SMILES notation for methyl 4-(butylcarbamoyloxy)benzoate?
The canonical SMILES for methyl 4-(butylcarbamoyloxy)benzoate is CCCCNC(=O)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(butylcarbamoyloxy)benzoate?
The InChIKey is VWBUXQIXDKIMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-4-9-14-13(16)18-11-7-5-10(6-8-11)12(15)17-2/h5-8H,3-4,9H2,1-2H3,(H,14,16).
What are the key properties of methyl 4-(butylcarbamoyloxy)benzoate?
methyl 4-(butylcarbamoyloxy)benzoate has a molecular weight of 251.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butylcarbamoyloxy)benzoate is sourced from PubChem (CID 45270757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).