(2-cyano-4-methylpentyl) acetate

C9H15NO2 — CID 536906

IUPAC(2-cyano-4-methylpentyl) acetate
SMILESCC(=O)OCC(C#N)CC(C)C
InChIInChI=1S/C9H15NO2/c1-7(2)4-9(5-10)6-12-8(3)11/h7,9H,4,6H2,1-3H3
InChIKeyOOHOAXXRJMXISK-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.74
Rot. Bonds4

About (2-cyano-4-methylpentyl) acetate

(2-cyano-4-methylpentyl) acetate (PubChem CID 536906) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2-cyano-4-methylpentyl) acetate.

Molecular Properties

Compound Name(2-cyano-4-methylpentyl) acetate
PubChem CID536906
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2-cyano-4-methylpentyl) acetate
SMILESCC(=O)OCC(C#N)CC(C)C
InChIInChI=1S/C9H15NO2/c1-7(2)4-9(5-10)6-12-8(3)11/h7,9H,4,6H2,1-3H3
InChIKeyOOHOAXXRJMXISK-UHFFFAOYSA-N
XLogP1.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-methylpentyl) acetate?
The IUPAC name of (2-cyano-4-methylpentyl) acetate (CID 536906) is (2-cyano-4-methylpentyl) acetate.
What is the SMILES notation for (2-cyano-4-methylpentyl) acetate?
The canonical SMILES for (2-cyano-4-methylpentyl) acetate is CC(=O)OCC(C#N)CC(C)C.
What is the InChIKey of (2-cyano-4-methylpentyl) acetate?
The InChIKey is OOHOAXXRJMXISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)4-9(5-10)6-12-8(3)11/h7,9H,4,6H2,1-3H3.
What are the key properties of (2-cyano-4-methylpentyl) acetate?
(2-cyano-4-methylpentyl) acetate has a molecular weight of 169.22 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-methylpentyl) acetate is sourced from PubChem (CID 536906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).