7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene

C12H21NO3 — CID 71398140

IUPAC7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene
SMILESCCCCN1CCOC2(C=CC(OC)O2)C1
InChIInChI=1S/C12H21NO3/c1-3-4-7-13-8-9-15-12(10-13)6-5-11(14-2)16-12/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyLRBJTMBNZLODSW-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.37
Rot. Bonds4

About 7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene

7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene (PubChem CID 71398140) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene
PubChem CID71398140
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene
SMILESCCCCN1CCOC2(C=CC(OC)O2)C1
InChIInChI=1S/C12H21NO3/c1-3-4-7-13-8-9-15-12(10-13)6-5-11(14-2)16-12/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyLRBJTMBNZLODSW-UHFFFAOYSA-N
XLogP1.37
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene?
The IUPAC name of 7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene (CID 71398140) is 7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for 7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene?
The canonical SMILES for 7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene is CCCCN1CCOC2(C=CC(OC)O2)C1.
What is the InChIKey of 7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene?
The InChIKey is LRBJTMBNZLODSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-4-7-13-8-9-15-12(10-13)6-5-11(14-2)16-12/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene?
7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene has a molecular weight of 227.30 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2-methoxy-1,10-dioxa-7-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 71398140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).