(E,4S)-4-hydroxy-3-methylpent-2-enenitrile

C6H9NO — CID 10558583

IUPAC(E,4S)-4-hydroxy-3-methylpent-2-enenitrile
SMILESC/C(=C\C#N)[C@H](C)O
InChIInChI=1S/C6H9NO/c1-5(3-4-7)6(2)8/h3,6,8H,1-2H3/b5-3+/t6-/m0/s1
InChIKeyKMNUKZORBMKVAY-QVQDZQDPSA-N
MW111.14 g/mol
LogP0.84
Rot. Bonds1

About (E,4S)-4-hydroxy-3-methylpent-2-enenitrile

(E,4S)-4-hydroxy-3-methylpent-2-enenitrile (PubChem CID 10558583) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (E,4S)-4-hydroxy-3-methylpent-2-enenitrile.

Molecular Properties

Compound Name(E,4S)-4-hydroxy-3-methylpent-2-enenitrile
PubChem CID10558583
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(E,4S)-4-hydroxy-3-methylpent-2-enenitrile
SMILESC/C(=C\C#N)[C@H](C)O
InChIInChI=1S/C6H9NO/c1-5(3-4-7)6(2)8/h3,6,8H,1-2H3/b5-3+/t6-/m0/s1
InChIKeyKMNUKZORBMKVAY-QVQDZQDPSA-N
XLogP0.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methylpent-3-en-2-ol
CID 6372307
3-Methyl-3-hexen-2-ol
CID 5363574
(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
CID 15520855
3-Methylpent-3-en-2-ol
CID 301567
(E)-4-hydroxypent-2-enenitrile
CID 11137097
(Z)-3-methylpent-3-en-2-ol
CID 5875595
3-Methylhex-3-en-2-ol
CID 144796
4-Hydroxypent-2-enenitrile
CID 53973376
2-Hydroxy-4-methylpent-3-enenitrile
CID 14932200
(E,2R)-3-methylpent-3-en-2-ol
CID 92165631
(E,2S)-3-methylpent-3-en-2-ol
CID 92165633
Isopropylidenmalonitril
CID 129707380

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-hydroxy-3-methylpent-2-enenitrile?
The IUPAC name of (E,4S)-4-hydroxy-3-methylpent-2-enenitrile (CID 10558583) is (E,4S)-4-hydroxy-3-methylpent-2-enenitrile.
What is the SMILES notation for (E,4S)-4-hydroxy-3-methylpent-2-enenitrile?
The canonical SMILES for (E,4S)-4-hydroxy-3-methylpent-2-enenitrile is C/C(=C\C#N)[C@H](C)O.
What is the InChIKey of (E,4S)-4-hydroxy-3-methylpent-2-enenitrile?
The InChIKey is KMNUKZORBMKVAY-QVQDZQDPSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(3-4-7)6(2)8/h3,6,8H,1-2H3/b5-3+/t6-/m0/s1.
What are the key properties of (E,4S)-4-hydroxy-3-methylpent-2-enenitrile?
(E,4S)-4-hydroxy-3-methylpent-2-enenitrile has a molecular weight of 111.14 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-hydroxy-3-methylpent-2-enenitrile is sourced from PubChem (CID 10558583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).