(3S)-3-hydroxy-3-methylpent-4-enenitrile

C6H9NO — CID 11491924

IUPAC(3S)-3-hydroxy-3-methylpent-4-enenitrile
SMILESC=C[C@@](C)(O)CC#N
InChIInChI=1S/C6H9NO/c1-3-6(2,8)4-5-7/h3,8H,1,4H2,2H3/t6-/m1/s1
InChIKeyBDIMTIXTEJCWDF-ZCFIWIBFSA-N
MW111.14 g/mol
LogP0.84
Rot. Bonds2

About (3S)-3-hydroxy-3-methylpent-4-enenitrile

(3S)-3-hydroxy-3-methylpent-4-enenitrile (PubChem CID 11491924) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-methylpent-4-enenitrile.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-methylpent-4-enenitrile
PubChem CID11491924
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(3S)-3-hydroxy-3-methylpent-4-enenitrile
SMILESC=C[C@@](C)(O)CC#N
InChIInChI=1S/C6H9NO/c1-3-6(2,8)4-5-7/h3,8H,1,4H2,2H3/t6-/m1/s1
InChIKeyBDIMTIXTEJCWDF-ZCFIWIBFSA-N
XLogP0.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.84
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 (3S)-3-hydroxy-3-methylpent-4-enenitrile?
The IUPAC name of (3S)-3-hydroxy-3-methylpent-4-enenitrile (CID 11491924) is (3S)-3-hydroxy-3-methylpent-4-enenitrile.
What is the SMILES notation for (3S)-3-hydroxy-3-methylpent-4-enenitrile?
The canonical SMILES for (3S)-3-hydroxy-3-methylpent-4-enenitrile is C=C[C@@](C)(O)CC#N.
What is the InChIKey of (3S)-3-hydroxy-3-methylpent-4-enenitrile?
The InChIKey is BDIMTIXTEJCWDF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-6(2,8)4-5-7/h3,8H,1,4H2,2H3/t6-/m1/s1.
What are the key properties of (3S)-3-hydroxy-3-methylpent-4-enenitrile?
(3S)-3-hydroxy-3-methylpent-4-enenitrile has a molecular weight of 111.14 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-methylpent-4-enenitrile is sourced from PubChem (CID 11491924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).