(E)-3-hydroxy-3-methylnon-6-enenitrile;propane

C13H25NO — CID 164540435

IUPAC(E)-3-hydroxy-3-methylnon-6-enenitrile;propane
SMILESCC/C=C/CCC(C)(O)CC#N.CCC
InChIInChI=1S/C10H17NO.C3H8/c1-3-4-5-6-7-10(2,12)8-9-11;1-3-2/h4-5,12H,3,6-8H2,1-2H3;3H2,1-2H3/b5-4+;
InChIKeyZUHIKQOWXDCNJY-FXRZFVDSSA-N
MW211.35 g/mol
LogP3.81
Rot. Bonds5

About (E)-3-hydroxy-3-methylnon-6-enenitrile;propane

(E)-3-hydroxy-3-methylnon-6-enenitrile;propane (PubChem CID 164540435) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (E)-3-hydroxy-3-methylnon-6-enenitrile;propane.

Molecular Properties

Compound Name(E)-3-hydroxy-3-methylnon-6-enenitrile;propane
PubChem CID164540435
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(E)-3-hydroxy-3-methylnon-6-enenitrile;propane
SMILESCC/C=C/CCC(C)(O)CC#N.CCC
InChIInChI=1S/C10H17NO.C3H8/c1-3-4-5-6-7-10(2,12)8-9-11;1-3-2/h4-5,12H,3,6-8H2,1-2H3;3H2,1-2H3/b5-4+;
InChIKeyZUHIKQOWXDCNJY-FXRZFVDSSA-N
XLogP3.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetonitrile
CID 162413200
(E)-5-hydroxy-5-methyloct-2-enenitrile
CID 135038339
(5E)-2-hydroxy-2,6,10-trimethylundeca-5,9-dienenitrile
CID 135046799
7-Nonenenitrile, 4-hydroxy-4,8-dimethyl-
CID 10214431
7-Nonenenitrile, 4-hydroxy-4,8-dimethyl-, (4S)-
CID 11672773
3-Hydroxy-3,7-dimethyloct-6-enenitrile
CID 20538474
(4R)-4-Hydroxy-4,8-dimethylnon-7-enenitrile
CID 71443357
(E)-7-hydroxy-3,7-dimethyloct-3-enenitrile
CID 88755844
(E)-7-hydroxy-2,7-dimethylnon-2-enenitrile
CID 88773351
7-Hydroxy-3,7-dimethyloct-3-enenitrile
CID 141543615
3-Hydroxy-2-methylnon-6-enenitrile
CID 164145815
2-[(1R,4E)-1-hydroxycyclooct-4-en-1-yl]acetonitrile
CID 169300285

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-3-methylnon-6-enenitrile;propane?
The IUPAC name of (E)-3-hydroxy-3-methylnon-6-enenitrile;propane (CID 164540435) is (E)-3-hydroxy-3-methylnon-6-enenitrile;propane.
What is the SMILES notation for (E)-3-hydroxy-3-methylnon-6-enenitrile;propane?
The canonical SMILES for (E)-3-hydroxy-3-methylnon-6-enenitrile;propane is CC/C=C/CCC(C)(O)CC#N.CCC.
What is the InChIKey of (E)-3-hydroxy-3-methylnon-6-enenitrile;propane?
The InChIKey is ZUHIKQOWXDCNJY-FXRZFVDSSA-N. The full InChI is InChI=1S/C10H17NO.C3H8/c1-3-4-5-6-7-10(2,12)8-9-11;1-3-2/h4-5,12H,3,6-8H2,1-2H3;3H2,1-2H3/b5-4+;.
What are the key properties of (E)-3-hydroxy-3-methylnon-6-enenitrile;propane?
(E)-3-hydroxy-3-methylnon-6-enenitrile;propane has a molecular weight of 211.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-3-methylnon-6-enenitrile;propane is sourced from PubChem (CID 164540435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).