(E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile

C11H19NO — CID 102096697

IUPAC(E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile
SMILESCC(C)(O)CCC(C)(C)/C=C/C#N
InChIInChI=1S/C11H19NO/c1-10(2,6-5-9-12)7-8-11(3,4)13/h5-6,13H,7-8H2,1-4H3/b6-5+
InChIKeyXEOBWFDWOJQSIE-AATRIKPKSA-N
MW181.28 g/mol
LogP2.64
Rot. Bonds4

About (E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile

(E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile (PubChem CID 102096697) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile.

Molecular Properties

Compound Name(E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile
PubChem CID102096697
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile
SMILESCC(C)(O)CCC(C)(C)/C=C/C#N
InChIInChI=1S/C11H19NO/c1-10(2,6-5-9-12)7-8-11(3,4)13/h5-6,13H,7-8H2,1-4H3/b6-5+
InChIKeyXEOBWFDWOJQSIE-AATRIKPKSA-N
XLogP2.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-hydroxy-5-methyloct-2-enenitrile
CID 135038339

Frequently Asked Questions

What is the IUPAC name of (E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile?
The IUPAC name of (E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile (CID 102096697) is (E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile.
What is the SMILES notation for (E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile?
The canonical SMILES for (E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile is CC(C)(O)CCC(C)(C)/C=C/C#N.
What is the InChIKey of (E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile?
The InChIKey is XEOBWFDWOJQSIE-AATRIKPKSA-N. The full InChI is InChI=1S/C11H19NO/c1-10(2,6-5-9-12)7-8-11(3,4)13/h5-6,13H,7-8H2,1-4H3/b6-5+.
What are the key properties of (E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile?
(E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile has a molecular weight of 181.28 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile is sourced from PubChem (CID 102096697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).