(2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile

C10H15NO — CID 101141217

IUPAC(2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile
SMILESC=CCC(CC=C)[C@](C)(O)C#N
InChIInChI=1S/C10H15NO/c1-4-6-9(7-5-2)10(3,12)8-11/h4-5,9,12H,1-2,6-7H2,3H3/t10-/m1/s1
InChIKeyFGOFGKUQCZCDRK-SNVBAGLBSA-N
MW165.24 g/mol
LogP2.03
Rot. Bonds5

About (2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile

(2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile (PubChem CID 101141217) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile
PubChem CID101141217
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile
SMILESC=CCC(CC=C)[C@](C)(O)C#N
InChIInChI=1S/C10H15NO/c1-4-6-9(7-5-2)10(3,12)8-11/h4-5,9,12H,1-2,6-7H2,3H3/t10-/m1/s1
InChIKeyFGOFGKUQCZCDRK-SNVBAGLBSA-N
XLogP2.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile?
The IUPAC name of (2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile (CID 101141217) is (2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile.
What is the SMILES notation for (2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile?
The canonical SMILES for (2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile is C=CCC(CC=C)[C@](C)(O)C#N.
What is the InChIKey of (2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile?
The InChIKey is FGOFGKUQCZCDRK-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-6-9(7-5-2)10(3,12)8-11/h4-5,9,12H,1-2,6-7H2,3H3/t10-/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile?
(2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile has a molecular weight of 165.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methyl-3-prop-2-enylhex-5-enenitrile is sourced from PubChem (CID 101141217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).