(E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile

C10H17NO — CID 90163674

IUPAC(E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile
SMILESC[C@H](O)[C@H](C)C/C=C/CCC#N
InChIInChI=1S/C10H17NO/c1-9(10(2)12)7-5-3-4-6-8-11/h3,5,9-10,12H,4,6-7H2,1-2H3/b5-3+/t9-,10+/m1/s1
InChIKeyWNLRBORMQCXKQN-AEJJFCSLSA-N
MW167.25 g/mol
LogP2.25
Rot. Bonds5

About (E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile

(E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile (PubChem CID 90163674) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile.

Molecular Properties

Compound Name(E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile
PubChem CID90163674
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile
SMILESC[C@H](O)[C@H](C)C/C=C/CCC#N
InChIInChI=1S/C10H17NO/c1-9(10(2)12)7-5-3-4-6-8-11/h3,5,9-10,12H,4,6-7H2,1-2H3/b5-3+/t9-,10+/m1/s1
InChIKeyWNLRBORMQCXKQN-AEJJFCSLSA-N
XLogP2.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile?
The IUPAC name of (E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile (CID 90163674) is (E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile.
What is the SMILES notation for (E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile?
The canonical SMILES for (E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile is C[C@H](O)[C@H](C)C/C=C/CCC#N.
What is the InChIKey of (E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile?
The InChIKey is WNLRBORMQCXKQN-AEJJFCSLSA-N. The full InChI is InChI=1S/C10H17NO/c1-9(10(2)12)7-5-3-4-6-8-11/h3,5,9-10,12H,4,6-7H2,1-2H3/b5-3+/t9-,10+/m1/s1.
What are the key properties of (E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile?
(E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile is sourced from PubChem (CID 90163674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).