4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile

C12H18N2O — CID 175564240

IUPAC4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile
SMILESCC/C=C(\C)C(O)(CCC#N)CCC#N
InChIInChI=1S/C12H18N2O/c1-3-6-11(2)12(15,7-4-9-13)8-5-10-14/h6,15H,3-5,7-8H2,1-2H3/b11-6+
InChIKeyZPAZMJRXLRMNBJ-IZZDOVSWSA-N
MW206.29 g/mol
LogP2.68
Rot. Bonds6

About 4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile

4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile (PubChem CID 175564240) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile.

Molecular Properties

Compound Name4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile
PubChem CID175564240
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile
SMILESCC/C=C(\C)C(O)(CCC#N)CCC#N
InChIInChI=1S/C12H18N2O/c1-3-6-11(2)12(15,7-4-9-13)8-5-10-14/h6,15H,3-5,7-8H2,1-2H3/b11-6+
InChIKeyZPAZMJRXLRMNBJ-IZZDOVSWSA-N
XLogP2.68
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile?
The IUPAC name of 4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile (CID 175564240) is 4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile.
What is the SMILES notation for 4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile?
The canonical SMILES for 4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile is CC/C=C(\C)C(O)(CCC#N)CCC#N.
What is the InChIKey of 4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile?
The InChIKey is ZPAZMJRXLRMNBJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-6-11(2)12(15,7-4-9-13)8-5-10-14/h6,15H,3-5,7-8H2,1-2H3/b11-6+.
What are the key properties of 4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile?
4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile has a molecular weight of 206.29 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(E)-pent-2-en-2-yl]heptanedinitrile is sourced from PubChem (CID 175564240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).