5-hydroxy-5-methylhept-6-enenitrile

C8H13NO — CID 163829047

IUPAC5-hydroxy-5-methylhept-6-enenitrile
SMILESC=CC(C)(O)CCCC#N
InChIInChI=1S/C8H13NO/c1-3-8(2,10)6-4-5-7-9/h3,10H,1,4-6H2,2H3
InChIKeyOCBWIMHVVGAXOJ-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.62
Rot. Bonds4

About 5-hydroxy-5-methylhept-6-enenitrile

5-hydroxy-5-methylhept-6-enenitrile (PubChem CID 163829047) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 5-hydroxy-5-methylhept-6-enenitrile.

Molecular Properties

Compound Name5-hydroxy-5-methylhept-6-enenitrile
PubChem CID163829047
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name5-hydroxy-5-methylhept-6-enenitrile
SMILESC=CC(C)(O)CCCC#N
InChIInChI=1S/C8H13NO/c1-3-8(2,10)6-4-5-7-9/h3,10H,1,4-6H2,2H3
InChIKeyOCBWIMHVVGAXOJ-UHFFFAOYSA-N
XLogP1.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.62
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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Related Compounds

(2R)-2-hydroxy-2-methylhex-5-enenitrile
CID 15073275
(3R)-3-hydroxy-3-methylpent-4-enenitrile
CID 96004166
3-Hydroxy-3-methylpent-4-enenitrile
CID 12522362
2,5-Dimethyl-2-hydroxy-5-hexenenitrile
CID 20432101
2-Hydroxy-2-methylhex-5-enenitrile
CID 22561336
2-Ethenyl-2-hydroxy-4-methylpentanenitrile
CID 23317072
2-Ethyl-2-hydroxybut-3-enenitrile
CID 163594361
(2S)-2-hydroxy-2-propylpent-4-enenitrile
CID 10725418
4-Pentenenitrile, 3-hydroxy-3-methyl-, (3S)-
CID 11491924

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methylhept-6-enenitrile?
The IUPAC name of 5-hydroxy-5-methylhept-6-enenitrile (CID 163829047) is 5-hydroxy-5-methylhept-6-enenitrile.
What is the SMILES notation for 5-hydroxy-5-methylhept-6-enenitrile?
The canonical SMILES for 5-hydroxy-5-methylhept-6-enenitrile is C=CC(C)(O)CCCC#N.
What is the InChIKey of 5-hydroxy-5-methylhept-6-enenitrile?
The InChIKey is OCBWIMHVVGAXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-8(2,10)6-4-5-7-9/h3,10H,1,4-6H2,2H3.
What are the key properties of 5-hydroxy-5-methylhept-6-enenitrile?
5-hydroxy-5-methylhept-6-enenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methylhept-6-enenitrile is sourced from PubChem (CID 163829047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).