7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine

C14H27NO3 — CID 43127758

IUPAC7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCC(C)CCCOC1CC2(CCC1N)OCCO2
InChIInChI=1S/C14H27NO3/c1-11(2)4-3-7-16-13-10-14(6-5-12(13)15)17-8-9-18-14/h11-13H,3-10,15H2,1-2H3
InChIKeyCJKZKSJWFFFAMG-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.06
Rot. Bonds5

About 7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine

7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 43127758) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID43127758
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCC(C)CCCOC1CC2(CCC1N)OCCO2
InChIInChI=1S/C14H27NO3/c1-11(2)4-3-7-16-13-10-14(6-5-12(13)15)17-8-9-18-14/h11-13H,3-10,15H2,1-2H3
InChIKeyCJKZKSJWFFFAMG-UHFFFAOYSA-N
XLogP2.06
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine (CID 43127758) is 7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine is CC(C)CCCOC1CC2(CCC1N)OCCO2.
What is the InChIKey of 7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is CJKZKSJWFFFAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-11(2)4-3-7-16-13-10-14(6-5-12(13)15)17-8-9-18-14/h11-13H,3-10,15H2,1-2H3.
What are the key properties of 7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine?
7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 257.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpentoxy)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 43127758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).