3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile

C12H15NO — CID 40522681

IUPAC3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile
SMILESC#C[C@@H](OCCC#N)[C@H]1CC=CCC1
InChIInChI=1S/C12H15NO/c1-2-12(14-10-6-9-13)11-7-4-3-5-8-11/h1,3-4,11-12H,5-8,10H2/t11-,12+/m0/s1
InChIKeyDFGXVUAMGPOQFX-NWDGAFQWSA-N
MW189.26 g/mol
LogP2.27
Rot. Bonds4

About 3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile

3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile (PubChem CID 40522681) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile.

Molecular Properties

Compound Name3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile
PubChem CID40522681
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile
SMILESC#C[C@@H](OCCC#N)[C@H]1CC=CCC1
InChIInChI=1S/C12H15NO/c1-2-12(14-10-6-9-13)11-7-4-3-5-8-11/h1,3-4,11-12H,5-8,10H2/t11-,12+/m0/s1
InChIKeyDFGXVUAMGPOQFX-NWDGAFQWSA-N
XLogP2.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-Cyclohex-3-enylprop-2-ynyloxy)propanenitrile
CID 5147848
3-[(1R)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile
CID 40522678
3-[(1R)-1-[(1S)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile
CID 40522679
3-[(1S)-1-[(1S)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile
CID 40522682
3-[(6-Methylcyclohex-3-en-1-yl)methoxy]pentanenitrile
CID 43368226
2-[(6-Methylcyclohex-3-en-1-yl)methoxy]propanenitrile
CID 61693058
2-[(6-Methylcyclohex-3-en-1-yl)methoxy]butanenitrile
CID 61702211
3-[(6-Methylcyclohex-3-en-1-yl)methoxy]butanenitrile
CID 114995454
2-Cyclohex-3-en-1-yl-2-ethoxyacetonitrile
CID 119089814

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile?
The IUPAC name of 3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile (CID 40522681) is 3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile.
What is the SMILES notation for 3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile?
The canonical SMILES for 3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile is C#C[C@@H](OCCC#N)[C@H]1CC=CCC1.
What is the InChIKey of 3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile?
The InChIKey is DFGXVUAMGPOQFX-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-12(14-10-6-9-13)11-7-4-3-5-8-11/h1,3-4,11-12H,5-8,10H2/t11-,12+/m0/s1.
What are the key properties of 3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile?
3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(1R)-cyclohex-3-en-1-yl]prop-2-ynoxy]propanenitrile is sourced from PubChem (CID 40522681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).