4-cyanopentanoic acid;2-methylpropan-2-ol

C10H19NO3 — CID 161310964

IUPAC4-cyanopentanoic acid;2-methylpropan-2-ol
SMILESCC(C#N)CCC(=O)O.CC(C)(C)O
InChIInChI=1S/C6H9NO2.C4H10O/c1-5(4-7)2-3-6(8)9;1-4(2,3)5/h5H,2-3H2,1H3,(H,8,9);5H,1-3H3
InChIKeyVIWOGYWCVLJFPM-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.79
Rot. Bonds3

About 4-cyanopentanoic acid;2-methylpropan-2-ol

4-cyanopentanoic acid;2-methylpropan-2-ol (PubChem CID 161310964) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-cyanopentanoic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name4-cyanopentanoic acid;2-methylpropan-2-ol
PubChem CID161310964
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name4-cyanopentanoic acid;2-methylpropan-2-ol
SMILESCC(C#N)CCC(=O)O.CC(C)(C)O
InChIInChI=1S/C6H9NO2.C4H10O/c1-5(4-7)2-3-6(8)9;1-4(2,3)5/h5H,2-3H2,1H3,(H,8,9);5H,1-3H3
InChIKeyVIWOGYWCVLJFPM-UHFFFAOYSA-N
XLogP1.79
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyanopentanoic acid;2-methylpropan-2-ol?
The IUPAC name of 4-cyanopentanoic acid;2-methylpropan-2-ol (CID 161310964) is 4-cyanopentanoic acid;2-methylpropan-2-ol.
What is the SMILES notation for 4-cyanopentanoic acid;2-methylpropan-2-ol?
The canonical SMILES for 4-cyanopentanoic acid;2-methylpropan-2-ol is CC(C#N)CCC(=O)O.CC(C)(C)O.
What is the InChIKey of 4-cyanopentanoic acid;2-methylpropan-2-ol?
The InChIKey is VIWOGYWCVLJFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2.C4H10O/c1-5(4-7)2-3-6(8)9;1-4(2,3)5/h5H,2-3H2,1H3,(H,8,9);5H,1-3H3.
What are the key properties of 4-cyanopentanoic acid;2-methylpropan-2-ol?
4-cyanopentanoic acid;2-methylpropan-2-ol has a molecular weight of 201.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanopentanoic acid;2-methylpropan-2-ol is sourced from PubChem (CID 161310964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).