tert-butyl formate;cyclononane

C14H28O2 — CID 174460222

IUPACtert-butyl formate;cyclononane
SMILESC1CCCCCCCC1.CC(C)(C)OC=O
InChIInChI=1S/C9H18.C5H10O2/c1-2-4-6-8-9-7-5-3-1;1-5(2,3)7-4-6/h1-9H2;4H,1-3H3
InChIKeyZJSXDYMWNSLREC-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.47
Rot. Bonds1

About tert-butyl formate;cyclononane

tert-butyl formate;cyclononane (PubChem CID 174460222) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is tert-butyl formate;cyclononane.

Molecular Properties

Compound Nametert-butyl formate;cyclononane
PubChem CID174460222
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Nametert-butyl formate;cyclononane
SMILESC1CCCCCCCC1.CC(C)(C)OC=O
InChIInChI=1S/C9H18.C5H10O2/c1-2-4-6-8-9-7-5-3-1;1-5(2,3)7-4-6/h1-9H2;4H,1-3H3
InChIKeyZJSXDYMWNSLREC-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;cyclononane?
The IUPAC name of tert-butyl formate;cyclononane (CID 174460222) is tert-butyl formate;cyclononane.
What is the SMILES notation for tert-butyl formate;cyclononane?
The canonical SMILES for tert-butyl formate;cyclononane is C1CCCCCCCC1.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;cyclononane?
The InChIKey is ZJSXDYMWNSLREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C5H10O2/c1-2-4-6-8-9-7-5-3-1;1-5(2,3)7-4-6/h1-9H2;4H,1-3H3.
What are the key properties of tert-butyl formate;cyclononane?
tert-butyl formate;cyclononane has a molecular weight of 228.38 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;cyclononane is sourced from PubChem (CID 174460222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).