ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate

C13H19NO4 — CID 13343298

IUPACethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate
SMILESCCOC(=O)C#CCOC(=O)NC1CCCCC1
InChIInChI=1S/C13H19NO4/c1-2-17-12(15)9-6-10-18-13(16)14-11-7-4-3-5-8-11/h11H,2-5,7-8,10H2,1H3,(H,14,16)
InChIKeyBTQWJPSDSLLGHK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.61
Rot. Bonds3

About ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate

ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate (PubChem CID 13343298) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate.

Molecular Properties

Compound Nameethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate
PubChem CID13343298
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate
SMILESCCOC(=O)C#CCOC(=O)NC1CCCCC1
InChIInChI=1S/C13H19NO4/c1-2-17-12(15)9-6-10-18-13(16)14-11-7-4-3-5-8-11/h11H,2-5,7-8,10H2,1H3,(H,14,16)
InChIKeyBTQWJPSDSLLGHK-UHFFFAOYSA-N
XLogP1.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate?
The IUPAC name of ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate (CID 13343298) is ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate.
What is the SMILES notation for ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate?
The canonical SMILES for ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate is CCOC(=O)C#CCOC(=O)NC1CCCCC1.
What is the InChIKey of ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate?
The InChIKey is BTQWJPSDSLLGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-17-12(15)9-6-10-18-13(16)14-11-7-4-3-5-8-11/h11H,2-5,7-8,10H2,1H3,(H,14,16).
What are the key properties of ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate?
ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate has a molecular weight of 253.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexylcarbamoyloxy)but-2-ynoate is sourced from PubChem (CID 13343298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).