(4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile

C11H19NO — CID 11672773

IUPAC(4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile
SMILESCC(C)=CCC[C@](C)(O)CCC#N
InChIInChI=1S/C11H19NO/c1-10(2)6-4-7-11(3,13)8-5-9-12/h6,13H,4-5,7-8H2,1-3H3/t11-/m0/s1
InChIKeyMIEUKWYVXCQBAW-NSHDSACASA-N
MW181.28 g/mol
LogP2.79
Rot. Bonds5

About (4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile

(4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile (PubChem CID 11672773) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile.

Molecular Properties

Compound Name(4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile
PubChem CID11672773
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile
SMILESCC(C)=CCC[C@](C)(O)CCC#N
InChIInChI=1S/C11H19NO/c1-10(2)6-4-7-11(3,13)8-5-9-12/h6,13H,4-5,7-8H2,1-3H3/t11-/m0/s1
InChIKeyMIEUKWYVXCQBAW-NSHDSACASA-N
XLogP2.79
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile?
The IUPAC name of (4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile (CID 11672773) is (4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile.
What is the SMILES notation for (4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile?
The canonical SMILES for (4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile is CC(C)=CCC[C@](C)(O)CCC#N.
What is the InChIKey of (4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile?
The InChIKey is MIEUKWYVXCQBAW-NSHDSACASA-N. The full InChI is InChI=1S/C11H19NO/c1-10(2)6-4-7-11(3,13)8-5-9-12/h6,13H,4-5,7-8H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile?
(4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile has a molecular weight of 181.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4,8-dimethylnon-7-enenitrile is sourced from PubChem (CID 11672773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).