3-hydroxy-4,6-dimethyloct-4-enenitrile

C10H17NO — CID 123308452

IUPAC3-hydroxy-4,6-dimethyloct-4-enenitrile
SMILESCCC(C)C=C(C)C(O)CC#N
InChIInChI=1S/C10H17NO/c1-4-8(2)7-9(3)10(12)5-6-11/h7-8,10,12H,4-5H2,1-3H3
InChIKeyHCFYEPYPSHSKOZ-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.25
Rot. Bonds4

About 3-hydroxy-4,6-dimethyloct-4-enenitrile

3-hydroxy-4,6-dimethyloct-4-enenitrile (PubChem CID 123308452) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-hydroxy-4,6-dimethyloct-4-enenitrile.

Molecular Properties

Compound Name3-hydroxy-4,6-dimethyloct-4-enenitrile
PubChem CID123308452
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-hydroxy-4,6-dimethyloct-4-enenitrile
SMILESCCC(C)C=C(C)C(O)CC#N
InChIInChI=1S/C10H17NO/c1-4-8(2)7-9(3)10(12)5-6-11/h7-8,10,12H,4-5H2,1-3H3
InChIKeyHCFYEPYPSHSKOZ-UHFFFAOYSA-N
XLogP2.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.25
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

(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
CID 15520855
4,6-Dimethyloct-4-en-3-ol
CID 124010305
2-[(1Z,5Z,8E)-9-fluoro-4,7-dimethylcyclonona-1,5,8-trien-1-yl]-2-hydroxyacetonitrile
CID 141897139
(2Z,4E)-8-hydroxy-5,9-dimethyl-2-propan-2-yldeca-2,4,9-trienenitrile
CID 10944361
(E)-4,6-dimethyloct-4-en-3-ol
CID 87161610
(2R,3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile
CID 11964173
2-[(E)-1-hydroxybut-2-enyl]-3-propylhex-2-enenitrile
CID 12140501
(2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
CID 134840471
(5E)-9-hydroxy-6,10-dimethylundeca-5,10-dienenitrile
CID 135009902
(4E)-8-hydroxy-5,9-dimethyldeca-4,9-dienenitrile
CID 135038235
(E)-2-hydroxy-3-methylhex-3-enenitrile
CID 135038964
(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dienenitrile
CID 135046800

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,6-dimethyloct-4-enenitrile?
The IUPAC name of 3-hydroxy-4,6-dimethyloct-4-enenitrile (CID 123308452) is 3-hydroxy-4,6-dimethyloct-4-enenitrile.
What is the SMILES notation for 3-hydroxy-4,6-dimethyloct-4-enenitrile?
The canonical SMILES for 3-hydroxy-4,6-dimethyloct-4-enenitrile is CCC(C)C=C(C)C(O)CC#N.
What is the InChIKey of 3-hydroxy-4,6-dimethyloct-4-enenitrile?
The InChIKey is HCFYEPYPSHSKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-8(2)7-9(3)10(12)5-6-11/h7-8,10,12H,4-5H2,1-3H3.
What are the key properties of 3-hydroxy-4,6-dimethyloct-4-enenitrile?
3-hydroxy-4,6-dimethyloct-4-enenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,6-dimethyloct-4-enenitrile is sourced from PubChem (CID 123308452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).