(3R)-3-hydroxy-3-methylhex-5-enenitrile

C7H11NO — CID 25022985

IUPAC(3R)-3-hydroxy-3-methylhex-5-enenitrile
SMILESC=CC[C@@](C)(O)CC#N
InChIInChI=1S/C7H11NO/c1-3-4-7(2,9)5-6-8/h3,9H,1,4-5H2,2H3/t7-/m1/s1
InChIKeyVYQCWIOBYNKJDO-SSDOTTSWSA-N
MW125.17 g/mol
LogP1.23
Rot. Bonds3

About (3R)-3-hydroxy-3-methylhex-5-enenitrile

(3R)-3-hydroxy-3-methylhex-5-enenitrile (PubChem CID 25022985) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-methylhex-5-enenitrile.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-methylhex-5-enenitrile
PubChem CID25022985
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(3R)-3-hydroxy-3-methylhex-5-enenitrile
SMILESC=CC[C@@](C)(O)CC#N
InChIInChI=1S/C7H11NO/c1-3-4-7(2,9)5-6-8/h3,9H,1,4-5H2,2H3/t7-/m1/s1
InChIKeyVYQCWIOBYNKJDO-SSDOTTSWSA-N
XLogP1.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-methylhex-5-enenitrile?
The IUPAC name of (3R)-3-hydroxy-3-methylhex-5-enenitrile (CID 25022985) is (3R)-3-hydroxy-3-methylhex-5-enenitrile.
What is the SMILES notation for (3R)-3-hydroxy-3-methylhex-5-enenitrile?
The canonical SMILES for (3R)-3-hydroxy-3-methylhex-5-enenitrile is C=CC[C@@](C)(O)CC#N.
What is the InChIKey of (3R)-3-hydroxy-3-methylhex-5-enenitrile?
The InChIKey is VYQCWIOBYNKJDO-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-4-7(2,9)5-6-8/h3,9H,1,4-5H2,2H3/t7-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-methylhex-5-enenitrile?
(3R)-3-hydroxy-3-methylhex-5-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-methylhex-5-enenitrile is sourced from PubChem (CID 25022985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).