(E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile

C10H17NO — CID 14266422

IUPAC(E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile
SMILESCCCC/C=C(\C#N)C(C)(C)O
InChIInChI=1S/C10H17NO/c1-4-5-6-7-9(8-11)10(2,3)12/h7,12H,4-6H2,1-3H3/b9-7+
InChIKeyCSFLQQPJNZUQOC-VQHVLOKHSA-N
MW167.25 g/mol
LogP2.40
Rot. Bonds4

About (E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile

(E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile (PubChem CID 14266422) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile
PubChem CID14266422
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile
SMILESCCCC/C=C(\C#N)C(C)(C)O
InChIInChI=1S/C10H17NO/c1-4-5-6-7-9(8-11)10(2,3)12/h7,12H,4-6H2,1-3H3/b9-7+
InChIKeyCSFLQQPJNZUQOC-VQHVLOKHSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
CID 15520855
(E)-2-(2-hydroxybutan-2-yl)but-2-enedinitrile
CID 131862955
(2E,4R)-4-hydroxy-4,8-dimethylnona-2,7-dienenitrile
CID 16088100
(2E)-2-(1-Hydroxy-1-methylethyl)-2-butenedinitrile
CID 131862954
(Z)-2-hydroxy-2,4-dimethyloct-3-enenitrile
CID 134943174
(5E)-2-hydroxy-2,6,10-trimethylundeca-5,9-dienenitrile
CID 135046799
(Z)-2-(2-hydroxypropan-2-yl)but-2-enedinitrile
CID 101397632
(E)-7-hydroxy-3,7-dimethyloct-3-enenitrile
CID 88755844
7-Hydroxy-3,7-dimethyloct-3-enenitrile
CID 141543615
ethane;(2Z,4E)-2-(1-hydroxyethenyl)-4,5-dimethylocta-2,4-dienenitrile
CID 141907497
(E)-2-(2-hydroxypropan-2-yl)but-2-enenitrile
CID 14222396
(2Z)-2-(2-hydroxy-2-methylpropylidene)hexanenitrile
CID 14266432

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile?
The IUPAC name of (E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile (CID 14266422) is (E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile.
What is the SMILES notation for (E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile?
The canonical SMILES for (E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile is CCCC/C=C(\C#N)C(C)(C)O.
What is the InChIKey of (E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile?
The InChIKey is CSFLQQPJNZUQOC-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-5-6-7-9(8-11)10(2,3)12/h7,12H,4-6H2,1-3H3/b9-7+.
What are the key properties of (E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile?
(E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-hydroxypropan-2-yl)hept-2-enenitrile is sourced from PubChem (CID 14266422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).