1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one

C14H29NO5 — CID 58091032

IUPAC1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one
SMILESNCCOCCCC(=O)CCCOCCOCCCO
InChIInChI=1S/C14H29NO5/c15-6-11-18-8-1-4-14(17)5-2-9-19-12-13-20-10-3-7-16/h16H,1-13,15H2
InChIKeyPYOWPLSJTPTNTA-UHFFFAOYSA-N
MW291.39 g/mol
LogP0.51
Rot. Bonds16

About 1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one

1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one (PubChem CID 58091032) has the molecular formula C14H29NO5 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one.

Molecular Properties

Compound Name1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one
PubChem CID58091032
Molecular FormulaC14H29NO5
Molecular Weight291.39 g/mol
Exact Mass291.20
IUPAC Name1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one
SMILESNCCOCCCC(=O)CCCOCCOCCCO
InChIInChI=1S/C14H29NO5/c15-6-11-18-8-1-4-14(17)5-2-9-19-12-13-20-10-3-7-16/h16H,1-13,15H2
InChIKeyPYOWPLSJTPTNTA-UHFFFAOYSA-N
XLogP0.51
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one?
The IUPAC name of 1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one (CID 58091032) is 1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one.
What is the SMILES notation for 1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one?
The canonical SMILES for 1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one is NCCOCCCC(=O)CCCOCCOCCCO.
What is the InChIKey of 1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one?
The InChIKey is PYOWPLSJTPTNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO5/c15-6-11-18-8-1-4-14(17)5-2-9-19-12-13-20-10-3-7-16/h16H,1-13,15H2.
What are the key properties of 1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one?
1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one has a molecular weight of 291.39 g/mol, XLogP of 0.51, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one is sourced from PubChem (CID 58091032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).