(4S,5R)-5-hydroxy-4-methyldecanenitrile

C11H21NO — CID 11206180

IUPAC(4S,5R)-5-hydroxy-4-methyldecanenitrile
SMILESCCCCC[C@@H](O)[C@@H](C)CCC#N
InChIInChI=1S/C11H21NO/c1-3-4-5-8-11(13)10(2)7-6-9-12/h10-11,13H,3-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyMTWKSVKUAFXROL-WDEREUQCSA-N
MW183.29 g/mol
LogP2.87
Rot. Bonds7

About (4S,5R)-5-hydroxy-4-methyldecanenitrile

(4S,5R)-5-hydroxy-4-methyldecanenitrile (PubChem CID 11206180) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-4-methyldecanenitrile.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-4-methyldecanenitrile
PubChem CID11206180
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(4S,5R)-5-hydroxy-4-methyldecanenitrile
SMILESCCCCC[C@@H](O)[C@@H](C)CCC#N
InChIInChI=1S/C11H21NO/c1-3-4-5-8-11(13)10(2)7-6-9-12/h10-11,13H,3-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyMTWKSVKUAFXROL-WDEREUQCSA-N
XLogP2.87
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-4-methyldecanenitrile?
The IUPAC name of (4S,5R)-5-hydroxy-4-methyldecanenitrile (CID 11206180) is (4S,5R)-5-hydroxy-4-methyldecanenitrile.
What is the SMILES notation for (4S,5R)-5-hydroxy-4-methyldecanenitrile?
The canonical SMILES for (4S,5R)-5-hydroxy-4-methyldecanenitrile is CCCCC[C@@H](O)[C@@H](C)CCC#N.
What is the InChIKey of (4S,5R)-5-hydroxy-4-methyldecanenitrile?
The InChIKey is MTWKSVKUAFXROL-WDEREUQCSA-N. The full InChI is InChI=1S/C11H21NO/c1-3-4-5-8-11(13)10(2)7-6-9-12/h10-11,13H,3-8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (4S,5R)-5-hydroxy-4-methyldecanenitrile?
(4S,5R)-5-hydroxy-4-methyldecanenitrile has a molecular weight of 183.29 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-4-methyldecanenitrile is sourced from PubChem (CID 11206180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).