but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate

C15H19NO3 — CID 13303915

IUPACbut-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate
SMILESC#CCCOC(=O)Nc1cc(C)c(OCC)c(C)c1
InChIInChI=1S/C15H19NO3/c1-5-7-8-19-15(17)16-13-9-11(3)14(18-6-2)12(4)10-13/h1,9-10H,6-8H2,2-4H3,(H,16,17)
InChIKeyNMHVSWFOFAEDTD-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.27
Rot. Bonds5

About but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate

but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate (PubChem CID 13303915) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate.

Molecular Properties

Compound Namebut-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate
PubChem CID13303915
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namebut-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate
SMILESC#CCCOC(=O)Nc1cc(C)c(OCC)c(C)c1
InChIInChI=1S/C15H19NO3/c1-5-7-8-19-15(17)16-13-9-11(3)14(18-6-2)12(4)10-13/h1,9-10H,6-8H2,2-4H3,(H,16,17)
InChIKeyNMHVSWFOFAEDTD-UHFFFAOYSA-N
XLogP3.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate?
The IUPAC name of but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate (CID 13303915) is but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate.
What is the SMILES notation for but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate?
The canonical SMILES for but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate is C#CCCOC(=O)Nc1cc(C)c(OCC)c(C)c1.
What is the InChIKey of but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate?
The InChIKey is NMHVSWFOFAEDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-5-7-8-19-15(17)16-13-9-11(3)14(18-6-2)12(4)10-13/h1,9-10H,6-8H2,2-4H3,(H,16,17).
What are the key properties of but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate?
but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate has a molecular weight of 261.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl N-(4-ethoxy-3,5-dimethylphenyl)carbamate is sourced from PubChem (CID 13303915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).