2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile

C11H17NO — CID 170291488

IUPAC2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile
SMILESC[C@H]1C/C=C\CCC[C@]1(O)CC#N
InChIInChI=1S/C11H17NO/c1-10-6-4-2-3-5-7-11(10,13)8-9-12/h2,4,10,13H,3,5-8H2,1H3/b4-2-/t10-,11-/m0/s1
InChIKeyHPMRVTBHGWSMKW-MTCWXPTMSA-N
MW179.26 g/mol
LogP2.40
Rot. Bonds1

About 2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile

2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile (PubChem CID 170291488) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile
PubChem CID170291488
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile
SMILESC[C@H]1C/C=C\CCC[C@]1(O)CC#N
InChIInChI=1S/C11H17NO/c1-10-6-4-2-3-5-7-11(10,13)8-9-12/h2,4,10,13H,3,5-8H2,1H3/b4-2-/t10-,11-/m0/s1
InChIKeyHPMRVTBHGWSMKW-MTCWXPTMSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile (CID 170291488) is 2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile is C[C@H]1C/C=C\CCC[C@]1(O)CC#N.
What is the InChIKey of 2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile?
The InChIKey is HPMRVTBHGWSMKW-MTCWXPTMSA-N. The full InChI is InChI=1S/C11H17NO/c1-10-6-4-2-3-5-7-11(10,13)8-9-12/h2,4,10,13H,3,5-8H2,1H3/b4-2-/t10-,11-/m0/s1.
What are the key properties of 2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile?
2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile has a molecular weight of 179.26 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4E)-1-hydroxy-2-methylcyclooct-4-en-1-yl]acetonitrile is sourced from PubChem (CID 170291488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).