tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one

C12H21NO4 — CID 157053051

IUPACtert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one
SMILESCC(C)(C)OC=O.O=C1CCCNC/C1=C\O
InChIInChI=1S/C7H11NO2.C5H10O2/c9-5-6-4-8-3-1-2-7(6)10;1-5(2,3)7-4-6/h5,8-9H,1-4H2;4H,1-3H3/b6-5+;
InChIKeyAAKXGTIAVMXQSW-IPZCTEOASA-N
MW243.30 g/mol
LogP1.34
Rot. Bonds1

About tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one

tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one (PubChem CID 157053051) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one.

Molecular Properties

Compound Nametert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one
PubChem CID157053051
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one
SMILESCC(C)(C)OC=O.O=C1CCCNC/C1=C\O
InChIInChI=1S/C7H11NO2.C5H10O2/c9-5-6-4-8-3-1-2-7(6)10;1-5(2,3)7-4-6/h5,8-9H,1-4H2;4H,1-3H3/b6-5+;
InChIKeyAAKXGTIAVMXQSW-IPZCTEOASA-N
XLogP1.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one?
The IUPAC name of tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one (CID 157053051) is tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one.
What is the SMILES notation for tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one?
The canonical SMILES for tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one is CC(C)(C)OC=O.O=C1CCCNC/C1=C\O.
What is the InChIKey of tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one?
The InChIKey is AAKXGTIAVMXQSW-IPZCTEOASA-N. The full InChI is InChI=1S/C7H11NO2.C5H10O2/c9-5-6-4-8-3-1-2-7(6)10;1-5(2,3)7-4-6/h5,8-9H,1-4H2;4H,1-3H3/b6-5+;.
What are the key properties of tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one?
tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one has a molecular weight of 243.30 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;(3E)-3-(hydroxymethylidene)azepan-4-one is sourced from PubChem (CID 157053051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).