2-(butoxymethyl)pentanedinitrile

C10H16N2O — CID 14177997

IUPAC2-(butoxymethyl)pentanedinitrile
SMILESCCCCOCC(C#N)CCC#N
InChIInChI=1S/C10H16N2O/c1-2-3-7-13-9-10(8-12)5-4-6-11/h10H,2-5,7,9H2,1H3
InChIKeyXHKLDVIAMXXHFM-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.25
Rot. Bonds7

About 2-(butoxymethyl)pentanedinitrile

2-(butoxymethyl)pentanedinitrile (PubChem CID 14177997) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(butoxymethyl)pentanedinitrile.

Molecular Properties

Compound Name2-(butoxymethyl)pentanedinitrile
PubChem CID14177997
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2-(butoxymethyl)pentanedinitrile
SMILESCCCCOCC(C#N)CCC#N
InChIInChI=1S/C10H16N2O/c1-2-3-7-13-9-10(8-12)5-4-6-11/h10H,2-5,7,9H2,1H3
InChIKeyXHKLDVIAMXXHFM-UHFFFAOYSA-N
XLogP2.25
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(butoxymethyl)pentanedinitrile?
The IUPAC name of 2-(butoxymethyl)pentanedinitrile (CID 14177997) is 2-(butoxymethyl)pentanedinitrile.
What is the SMILES notation for 2-(butoxymethyl)pentanedinitrile?
The canonical SMILES for 2-(butoxymethyl)pentanedinitrile is CCCCOCC(C#N)CCC#N.
What is the InChIKey of 2-(butoxymethyl)pentanedinitrile?
The InChIKey is XHKLDVIAMXXHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-3-7-13-9-10(8-12)5-4-6-11/h10H,2-5,7,9H2,1H3.
What are the key properties of 2-(butoxymethyl)pentanedinitrile?
2-(butoxymethyl)pentanedinitrile has a molecular weight of 180.25 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)pentanedinitrile is sourced from PubChem (CID 14177997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).