2-(3-methylbutoxy)acetonitrile

C7H13NO — CID 24695649

IUPAC2-(3-methylbutoxy)acetonitrile
SMILESCC(C)CCOCC#N
InChIInChI=1S/C7H13NO/c1-7(2)3-5-9-6-4-8/h7H,3,5-6H2,1-2H3
InChIKeyQAQZOSVOKYXBSY-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.57
Rot. Bonds4

About 2-(3-methylbutoxy)acetonitrile

2-(3-methylbutoxy)acetonitrile (PubChem CID 24695649) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-(3-methylbutoxy)acetonitrile.

Molecular Properties

Compound Name2-(3-methylbutoxy)acetonitrile
PubChem CID24695649
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-(3-methylbutoxy)acetonitrile
SMILESCC(C)CCOCC#N
InChIInChI=1S/C7H13NO/c1-7(2)3-5-9-6-4-8/h7H,3,5-6H2,1-2H3
InChIKeyQAQZOSVOKYXBSY-UHFFFAOYSA-N
XLogP1.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-methylbutoxy)acetonitrile?
The IUPAC name of 2-(3-methylbutoxy)acetonitrile (CID 24695649) is 2-(3-methylbutoxy)acetonitrile.
What is the SMILES notation for 2-(3-methylbutoxy)acetonitrile?
The canonical SMILES for 2-(3-methylbutoxy)acetonitrile is CC(C)CCOCC#N.
What is the InChIKey of 2-(3-methylbutoxy)acetonitrile?
The InChIKey is QAQZOSVOKYXBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2)3-5-9-6-4-8/h7H,3,5-6H2,1-2H3.
What are the key properties of 2-(3-methylbutoxy)acetonitrile?
2-(3-methylbutoxy)acetonitrile has a molecular weight of 127.19 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)acetonitrile is sourced from PubChem (CID 24695649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).