(E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile

C11H17NO — CID 88935529

IUPAC(E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile
SMILESC/C=C(/O)CC/C(C#N)=C\CCC
InChIInChI=1S/C11H17NO/c1-3-5-6-10(9-12)7-8-11(13)4-2/h4,6,13H,3,5,7-8H2,1-2H3/b10-6+,11-4+
InChIKeyIENMPTJNPHCZOW-LYOUVVMFSA-N
MW179.26 g/mol
LogP3.48
Rot. Bonds5

About (E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile

(E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile (PubChem CID 88935529) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile.

Molecular Properties

Compound Name(E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile
PubChem CID88935529
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile
SMILESC/C=C(/O)CC/C(C#N)=C\CCC
InChIInChI=1S/C11H17NO/c1-3-5-6-10(9-12)7-8-11(13)4-2/h4,6,13H,3,5,7-8H2,1-2H3/b10-6+,11-4+
InChIKeyIENMPTJNPHCZOW-LYOUVVMFSA-N
XLogP3.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile?
The IUPAC name of (E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile (CID 88935529) is (E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile.
What is the SMILES notation for (E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile?
The canonical SMILES for (E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile is C/C=C(/O)CC/C(C#N)=C\CCC.
What is the InChIKey of (E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile?
The InChIKey is IENMPTJNPHCZOW-LYOUVVMFSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-5-6-10(9-12)7-8-11(13)4-2/h4,6,13H,3,5,7-8H2,1-2H3/b10-6+,11-4+.
What are the key properties of (E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile?
(E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile has a molecular weight of 179.26 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-butylidene-5-hydroxyhept-5-enenitrile is sourced from PubChem (CID 88935529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).