3-hydroxy-6-methylhept-2-enenitrile

C8H13NO — CID 86767275

IUPAC3-hydroxy-6-methylhept-2-enenitrile
SMILESCC(C)CCC(O)=CC#N
InChIInChI=1S/C8H13NO/c1-7(2)3-4-8(10)5-6-9/h5,7,10H,3-4H2,1-2H3
InChIKeyBLMFWUGXZGJNDX-UHFFFAOYSA-N
MW139.20 g/mol
LogP2.39
Rot. Bonds3

About 3-hydroxy-6-methylhept-2-enenitrile

3-hydroxy-6-methylhept-2-enenitrile (PubChem CID 86767275) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-hydroxy-6-methylhept-2-enenitrile.

Molecular Properties

Compound Name3-hydroxy-6-methylhept-2-enenitrile
PubChem CID86767275
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-hydroxy-6-methylhept-2-enenitrile
SMILESCC(C)CCC(O)=CC#N
InChIInChI=1S/C8H13NO/c1-7(2)3-4-8(10)5-6-9/h5,7,10H,3-4H2,1-2H3
InChIKeyBLMFWUGXZGJNDX-UHFFFAOYSA-N
XLogP2.39
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methylhept-2-enenitrile?
The IUPAC name of 3-hydroxy-6-methylhept-2-enenitrile (CID 86767275) is 3-hydroxy-6-methylhept-2-enenitrile.
What is the SMILES notation for 3-hydroxy-6-methylhept-2-enenitrile?
The canonical SMILES for 3-hydroxy-6-methylhept-2-enenitrile is CC(C)CCC(O)=CC#N.
What is the InChIKey of 3-hydroxy-6-methylhept-2-enenitrile?
The InChIKey is BLMFWUGXZGJNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(2)3-4-8(10)5-6-9/h5,7,10H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-6-methylhept-2-enenitrile?
3-hydroxy-6-methylhept-2-enenitrile has a molecular weight of 139.20 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methylhept-2-enenitrile is sourced from PubChem (CID 86767275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).