(E)-2-hydroxy-2-methylhept-3-enenitrile

C8H13NO — CID 134963677

IUPAC(E)-2-hydroxy-2-methylhept-3-enenitrile
SMILESCCC/C=C/C(C)(O)C#N
InChIInChI=1S/C8H13NO/c1-3-4-5-6-8(2,10)7-9/h5-6,10H,3-4H2,1-2H3/b6-5+
InChIKeyUSIRZFFNVVJKPJ-AATRIKPKSA-N
MW139.20 g/mol
LogP1.62
Rot. Bonds3

About (E)-2-hydroxy-2-methylhept-3-enenitrile

(E)-2-hydroxy-2-methylhept-3-enenitrile (PubChem CID 134963677) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-2-hydroxy-2-methylhept-3-enenitrile.

Molecular Properties

Compound Name(E)-2-hydroxy-2-methylhept-3-enenitrile
PubChem CID134963677
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-2-hydroxy-2-methylhept-3-enenitrile
SMILESCCC/C=C/C(C)(O)C#N
InChIInChI=1S/C8H13NO/c1-3-4-5-6-8(2,10)7-9/h5-6,10H,3-4H2,1-2H3/b6-5+
InChIKeyUSIRZFFNVVJKPJ-AATRIKPKSA-N
XLogP1.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-4-methyl-2-pentenenitrile
CID 73186853
(E)-4-hydroxy-4-methylpent-2-enenitrile
CID 13733434
(Z)-2-hydroxy-2,4-dimethyloct-3-enenitrile
CID 134943174
2-Hydroxy-2,6-dimethylhept-3-enenitrile
CID 54485116
(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile
CID 89101945
(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
CID 134242142
(2E,3Z,7Z)-2-ethylidene-9-hydroxy-5,6-dimethylidenedeca-3,7,9-trienenitrile
CID 141816606
ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile
CID 143794630
(3Z)-5-hydroxy-2,2-dimethylhexa-3,5-dienenitrile
CID 167184744
(3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile
CID 167184890
(E,2R)-2-ethyl-2-hydroxypent-3-enenitrile
CID 10606743
(E,2R)-2-hydroxy-2-methylpent-3-enenitrile
CID 10772945

Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxy-2-methylhept-3-enenitrile?
The IUPAC name of (E)-2-hydroxy-2-methylhept-3-enenitrile (CID 134963677) is (E)-2-hydroxy-2-methylhept-3-enenitrile.
What is the SMILES notation for (E)-2-hydroxy-2-methylhept-3-enenitrile?
The canonical SMILES for (E)-2-hydroxy-2-methylhept-3-enenitrile is CCC/C=C/C(C)(O)C#N.
What is the InChIKey of (E)-2-hydroxy-2-methylhept-3-enenitrile?
The InChIKey is USIRZFFNVVJKPJ-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-4-5-6-8(2,10)7-9/h5-6,10H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-2-hydroxy-2-methylhept-3-enenitrile?
(E)-2-hydroxy-2-methylhept-3-enenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-2-methylhept-3-enenitrile is sourced from PubChem (CID 134963677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).