3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine

C13H25NO4 — CID 58708761

IUPAC3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine
SMILESCCC1OCC2(CO1)COC(CCCNC)OC2
InChIInChI=1S/C13H25NO4/c1-3-11-15-7-13(8-16-11)9-17-12(18-10-13)5-4-6-14-2/h11-12,14H,3-10H2,1-2H3
InChIKeyVYAXAFDUBVIRRR-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.13
Rot. Bonds5

About 3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine

3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine (PubChem CID 58708761) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine
PubChem CID58708761
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine
SMILESCCC1OCC2(CO1)COC(CCCNC)OC2
InChIInChI=1S/C13H25NO4/c1-3-11-15-7-13(8-16-11)9-17-12(18-10-13)5-4-6-14-2/h11-12,14H,3-10H2,1-2H3
InChIKeyVYAXAFDUBVIRRR-UHFFFAOYSA-N
XLogP1.13
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine (CID 58708761) is 3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine is CCC1OCC2(CO1)COC(CCCNC)OC2.
What is the InChIKey of 3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine?
The InChIKey is VYAXAFDUBVIRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-3-11-15-7-13(8-16-11)9-17-12(18-10-13)5-4-6-14-2/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine?
3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 58708761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).