(3S,4S)-4-hydroxy-3-methyldecanenitrile

C11H21NO — CID 11019528

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

About (3S,4S)-4-hydroxy-3-methyldecanenitrile

(3S,4S)-4-hydroxy-3-methyldecanenitrile (PubChem CID 11019528) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-3-methyldecanenitrile.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-3-methyldecanenitrile
PubChem CID11019528
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(3S,4S)-4-hydroxy-3-methyldecanenitrile
SMILESCCCCCC[C@H](O)[C@@H](C)CC#N
InChIInChI=1S/C11H21NO/c1-3-4-5-6-7-11(13)10(2)8-9-12/h10-11,13H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyJCXYBEXKVRNYAH-QWRGUYRKSA-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 (3S,4S)-4-hydroxy-3-methyldecanenitrile?
The IUPAC name of (3S,4S)-4-hydroxy-3-methyldecanenitrile (CID 11019528) is (3S,4S)-4-hydroxy-3-methyldecanenitrile.
What is the SMILES notation for (3S,4S)-4-hydroxy-3-methyldecanenitrile?
The canonical SMILES for (3S,4S)-4-hydroxy-3-methyldecanenitrile is CCCCCC[C@H](O)[C@@H](C)CC#N.
What is the InChIKey of (3S,4S)-4-hydroxy-3-methyldecanenitrile?
The InChIKey is JCXYBEXKVRNYAH-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H21NO/c1-3-4-5-6-7-11(13)10(2)8-9-12/h10-11,13H,3-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-3-methyldecanenitrile?
(3S,4S)-4-hydroxy-3-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 (3S,4S)-4-hydroxy-3-methyldecanenitrile is sourced from PubChem (CID 11019528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).