(E,2R)-2-hydroxy-3-methylhex-3-enenitrile

C7H11NO — CID 135081124

IUPAC(E,2R)-2-hydroxy-3-methylhex-3-enenitrile
SMILESCC/C=C(\C)[C@@H](O)C#N
InChIInChI=1S/C7H11NO/c1-3-4-6(2)7(9)5-8/h4,7,9H,3H2,1-2H3/b6-4+/t7-/m0/s1
InChIKeyHGMIGIKSXHEIFA-KNIZRNDPSA-N
MW125.17 g/mol
LogP1.23
Rot. Bonds2

About (E,2R)-2-hydroxy-3-methylhex-3-enenitrile

(E,2R)-2-hydroxy-3-methylhex-3-enenitrile (PubChem CID 135081124) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (E,2R)-2-hydroxy-3-methylhex-3-enenitrile.

Molecular Properties

Compound Name(E,2R)-2-hydroxy-3-methylhex-3-enenitrile
PubChem CID135081124
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(E,2R)-2-hydroxy-3-methylhex-3-enenitrile
SMILESCC/C=C(\C)[C@@H](O)C#N
InChIInChI=1S/C7H11NO/c1-3-4-6(2)7(9)5-8/h4,7,9H,3H2,1-2H3/b6-4+/t7-/m0/s1
InChIKeyHGMIGIKSXHEIFA-KNIZRNDPSA-N
XLogP1.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.23
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

(R,E)-2-Hydroxy-3-pentenenitrile
CID 11137099
(2S,3E)-2-hydroxypent-3-enenitrile
CID 10909491
(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
CID 15520855
2-Hydroxy-3-methylbut-3-enenitrile
CID 233707
(2S,3E)-2-hydroxyhept-3-enenitrile
CID 55265295
CID 245627
CID 245627
2-Hydroxypent-3-enenitrile
CID 5949985
(r)-2-Hydroxy-3-pentenenitrile
CID 53648315
(2R,3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile
CID 11964173
(2r)-2-Hydroxy-3-methylbut-3-enenitrile
CID 13444533
2-Hydroxy-4-methylpent-3-enenitrile
CID 14932200
Isopropylidenmalonitril
CID 129707380

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-hydroxy-3-methylhex-3-enenitrile?
The IUPAC name of (E,2R)-2-hydroxy-3-methylhex-3-enenitrile (CID 135081124) is (E,2R)-2-hydroxy-3-methylhex-3-enenitrile.
What is the SMILES notation for (E,2R)-2-hydroxy-3-methylhex-3-enenitrile?
The canonical SMILES for (E,2R)-2-hydroxy-3-methylhex-3-enenitrile is CC/C=C(\C)[C@@H](O)C#N.
What is the InChIKey of (E,2R)-2-hydroxy-3-methylhex-3-enenitrile?
The InChIKey is HGMIGIKSXHEIFA-KNIZRNDPSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-4-6(2)7(9)5-8/h4,7,9H,3H2,1-2H3/b6-4+/t7-/m0/s1.
What are the key properties of (E,2R)-2-hydroxy-3-methylhex-3-enenitrile?
(E,2R)-2-hydroxy-3-methylhex-3-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-hydroxy-3-methylhex-3-enenitrile is sourced from PubChem (CID 135081124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).