5-hydroxy-6-methyl-5-propyloctanenitrile

C12H23NO — CID 139781343

IUPAC5-hydroxy-6-methyl-5-propyloctanenitrile
SMILESCCCC(O)(CCCC#N)C(C)CC
InChIInChI=1S/C12H23NO/c1-4-8-12(14,11(3)5-2)9-6-7-10-13/h11,14H,4-9H2,1-3H3
InChIKeyOGLNUWQGKVVWME-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.26
Rot. Bonds7

About 5-hydroxy-6-methyl-5-propyloctanenitrile

5-hydroxy-6-methyl-5-propyloctanenitrile (PubChem CID 139781343) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 5-hydroxy-6-methyl-5-propyloctanenitrile.

Molecular Properties

Compound Name5-hydroxy-6-methyl-5-propyloctanenitrile
PubChem CID139781343
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name5-hydroxy-6-methyl-5-propyloctanenitrile
SMILESCCCC(O)(CCCC#N)C(C)CC
InChIInChI=1S/C12H23NO/c1-4-8-12(14,11(3)5-2)9-6-7-10-13/h11,14H,4-9H2,1-3H3
InChIKeyOGLNUWQGKVVWME-UHFFFAOYSA-N
XLogP3.26
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.26
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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Related Compounds

3-ethyl-3-hydroxy-4-methylhexanenitrile
CID 139781293
5-hydroxy-5-methylhexanenitrile
CID 19885706
2-ethyl-3-hydroxy-3-propylhexanenitrile
CID 114867109
4,4-dimethoxy-5-methyltridecanenitrile
CID 151093071
2-butan-2-yl-2-hydroxy-3-methylpentanenitrile
CID 21399613
4,4-difluoroheptanenitrile
CID 116840828
4-hydroxy-4,6-dimethylheptanenitrile
CID 14900500
3-cyanopropyl(triethyl)phosphanium
CID 132518200
9-butyl-10-methyloctadecan-9-ol
CID 173066845
(5R)-5-hydroxy-5-methyl-6-oxohexanenitrile
CID 130921838
2,4-dimethyl-3-propylhexane-2,3-diol
CID 69305500
octadecanenitrile
CID 12532

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methyl-5-propyloctanenitrile?
The IUPAC name of 5-hydroxy-6-methyl-5-propyloctanenitrile (CID 139781343) is 5-hydroxy-6-methyl-5-propyloctanenitrile.
What is the SMILES notation for 5-hydroxy-6-methyl-5-propyloctanenitrile?
The canonical SMILES for 5-hydroxy-6-methyl-5-propyloctanenitrile is CCCC(O)(CCCC#N)C(C)CC.
What is the InChIKey of 5-hydroxy-6-methyl-5-propyloctanenitrile?
The InChIKey is OGLNUWQGKVVWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-8-12(14,11(3)5-2)9-6-7-10-13/h11,14H,4-9H2,1-3H3.
What are the key properties of 5-hydroxy-6-methyl-5-propyloctanenitrile?
5-hydroxy-6-methyl-5-propyloctanenitrile has a molecular weight of 197.32 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-methyl-5-propyloctanenitrile is sourced from PubChem (CID 139781343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).