(3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile

C12H19NO — CID 46944350

IUPAC(3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile
SMILESC=C[C@H](C)CC/C=C(\C)[C@@H](O)CC#N
InChIInChI=1S/C12H19NO/c1-4-10(2)6-5-7-11(3)12(14)8-9-13/h4,7,10,12,14H,1,5-6,8H2,2-3H3/b11-7+/t10-,12-/m0/s1
InChIKeyVJAYFLSHTMBZMO-ASLGPSORSA-N
MW193.29 g/mol
LogP2.81
Rot. Bonds6

About (3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile

(3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile (PubChem CID 46944350) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile.

Molecular Properties

Compound Name(3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile
PubChem CID46944350
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile
SMILESC=C[C@H](C)CC/C=C(\C)[C@@H](O)CC#N
InChIInChI=1S/C12H19NO/c1-4-10(2)6-5-7-11(3)12(14)8-9-13/h4,7,10,12,14H,1,5-6,8H2,2-3H3/b11-7+/t10-,12-/m0/s1
InChIKeyVJAYFLSHTMBZMO-ASLGPSORSA-N
XLogP2.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile?
The IUPAC name of (3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile (CID 46944350) is (3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile.
What is the SMILES notation for (3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile?
The canonical SMILES for (3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile is C=C[C@H](C)CC/C=C(\C)[C@@H](O)CC#N.
What is the InChIKey of (3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile?
The InChIKey is VJAYFLSHTMBZMO-ASLGPSORSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-10(2)6-5-7-11(3)12(14)8-9-13/h4,7,10,12,14H,1,5-6,8H2,2-3H3/b11-7+/t10-,12-/m0/s1.
What are the key properties of (3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile?
(3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile has a molecular weight of 193.29 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,8R)-3-hydroxy-4,8-dimethyldeca-4,9-dienenitrile is sourced from PubChem (CID 46944350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).