butyl ethanimidate

C6H13NO — CID 87505293

IUPACbutyl ethanimidate
SMILES[H]/N=C(\C)OCCCC
InChIInChI=1S/C6H13NO/c1-3-4-5-8-6(2)7/h7H,3-5H2,1-2H3/b7-6+
InChIKeyPJERNAJJKMCUCB-VOTSOKGWSA-N
MW115.18 g/mol
LogP1.80
Rot. Bonds3

About butyl ethanimidate

butyl ethanimidate (PubChem CID 87505293) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is butyl ethanimidate.

Molecular Properties

Compound Namebutyl ethanimidate
PubChem CID87505293
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Namebutyl ethanimidate
SMILES[H]/N=C(\C)OCCCC
InChIInChI=1S/C6H13NO/c1-3-4-5-8-6(2)7/h7H,3-5H2,1-2H3/b7-6+
InChIKeyPJERNAJJKMCUCB-VOTSOKGWSA-N
XLogP1.80
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl ethanimidate?
The IUPAC name of butyl ethanimidate (CID 87505293) is butyl ethanimidate.
What is the SMILES notation for butyl ethanimidate?
The canonical SMILES for butyl ethanimidate is [H]/N=C(\C)OCCCC.
What is the InChIKey of butyl ethanimidate?
The InChIKey is PJERNAJJKMCUCB-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H13NO/c1-3-4-5-8-6(2)7/h7H,3-5H2,1-2H3/b7-6+.
What are the key properties of butyl ethanimidate?
butyl ethanimidate has a molecular weight of 115.18 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl ethanimidate is sourced from PubChem (CID 87505293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).