4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile

C9H15NO2 — CID 14374516

IUPAC4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile
SMILESCC1(C)OC[C@H](CCCC#N)O1
InChIInChI=1S/C9H15NO2/c1-9(2)11-7-8(12-9)5-3-4-6-10/h8H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKeyWBUXGNPHKATBOR-QMMMGPOBSA-N
MW169.22 g/mol
LogP1.83
Rot. Bonds3

About 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile

4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile (PubChem CID 14374516) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile.

Molecular Properties

Compound Name4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile
PubChem CID14374516
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile
SMILESCC1(C)OC[C@H](CCCC#N)O1
InChIInChI=1S/C9H15NO2/c1-9(2)11-7-8(12-9)5-3-4-6-10/h8H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKeyWBUXGNPHKATBOR-QMMMGPOBSA-N
XLogP1.83
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.83
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 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile?
The IUPAC name of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile (CID 14374516) is 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile.
What is the SMILES notation for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile?
The canonical SMILES for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile is CC1(C)OC[C@H](CCCC#N)O1.
What is the InChIKey of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile?
The InChIKey is WBUXGNPHKATBOR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(2)11-7-8(12-9)5-3-4-6-10/h8H,3-5,7H2,1-2H3/t8-/m0/s1.
What are the key properties of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile?
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile has a molecular weight of 169.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile is sourced from PubChem (CID 14374516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).