2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile

C11H14N2O — CID 87746055

IUPAC2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile
SMILESC=CCC(CC=C)C(O)(C#N)CC#N
InChIInChI=1S/C11H14N2O/c1-3-5-10(6-4-2)11(14,9-13)7-8-12/h3-4,10,14H,1-2,5-7H2
InChIKeyYQNYETITSPHKFT-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.92
Rot. Bonds6

About 2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile

2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile (PubChem CID 87746055) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile.

Molecular Properties

Compound Name2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile
PubChem CID87746055
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile
SMILESC=CCC(CC=C)C(O)(C#N)CC#N
InChIInChI=1S/C11H14N2O/c1-3-5-10(6-4-2)11(14,9-13)7-8-12/h3-4,10,14H,1-2,5-7H2
InChIKeyYQNYETITSPHKFT-UHFFFAOYSA-N
XLogP1.92
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile?
The IUPAC name of 2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile (CID 87746055) is 2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile.
What is the SMILES notation for 2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile?
The canonical SMILES for 2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile is C=CCC(CC=C)C(O)(C#N)CC#N.
What is the InChIKey of 2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile?
The InChIKey is YQNYETITSPHKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-3-5-10(6-4-2)11(14,9-13)7-8-12/h3-4,10,14H,1-2,5-7H2.
What are the key properties of 2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile?
2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile has a molecular weight of 190.25 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hepta-1,6-dien-4-yl-2-hydroxybutanedinitrile is sourced from PubChem (CID 87746055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).