3-(2-propoxyethoxymethyl)heptane-1,7-diimine

C13H26N2O2 — CID 163680088

IUPAC3-(2-propoxyethoxymethyl)heptane-1,7-diimine
SMILES[H]/N=C/CCCC(C/C=N/[H])COCCOCCC
InChIInChI=1S/C13H26N2O2/c1-2-9-16-10-11-17-12-13(6-8-15)5-3-4-7-14/h7-8,13-15H,2-6,9-12H2,1H3/b14-7+,15-8+
InChIKeyJKCCPGBFSNOSCD-IROCBMIISA-N
MW242.36 g/mol
LogP2.91
Rot. Bonds13

About 3-(2-propoxyethoxymethyl)heptane-1,7-diimine

3-(2-propoxyethoxymethyl)heptane-1,7-diimine (PubChem CID 163680088) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-(2-propoxyethoxymethyl)heptane-1,7-diimine.

Molecular Properties

Compound Name3-(2-propoxyethoxymethyl)heptane-1,7-diimine
PubChem CID163680088
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-(2-propoxyethoxymethyl)heptane-1,7-diimine
SMILES[H]/N=C/CCCC(C/C=N/[H])COCCOCCC
InChIInChI=1S/C13H26N2O2/c1-2-9-16-10-11-17-12-13(6-8-15)5-3-4-7-14/h7-8,13-15H,2-6,9-12H2,1H3/b14-7+,15-8+
InChIKeyJKCCPGBFSNOSCD-IROCBMIISA-N
XLogP2.91
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propoxyethoxymethyl)heptane-1,7-diimine?
The IUPAC name of 3-(2-propoxyethoxymethyl)heptane-1,7-diimine (CID 163680088) is 3-(2-propoxyethoxymethyl)heptane-1,7-diimine.
What is the SMILES notation for 3-(2-propoxyethoxymethyl)heptane-1,7-diimine?
The canonical SMILES for 3-(2-propoxyethoxymethyl)heptane-1,7-diimine is [H]/N=C/CCCC(C/C=N/[H])COCCOCCC.
What is the InChIKey of 3-(2-propoxyethoxymethyl)heptane-1,7-diimine?
The InChIKey is JKCCPGBFSNOSCD-IROCBMIISA-N. The full InChI is InChI=1S/C13H26N2O2/c1-2-9-16-10-11-17-12-13(6-8-15)5-3-4-7-14/h7-8,13-15H,2-6,9-12H2,1H3/b14-7+,15-8+.
What are the key properties of 3-(2-propoxyethoxymethyl)heptane-1,7-diimine?
3-(2-propoxyethoxymethyl)heptane-1,7-diimine has a molecular weight of 242.36 g/mol, XLogP of 2.91, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propoxyethoxymethyl)heptane-1,7-diimine is sourced from PubChem (CID 163680088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).