3-hydroxy-3-prop-2-enylhex-5-enenitrile

C9H13NO — CID 23007781

IUPAC3-hydroxy-3-prop-2-enylhex-5-enenitrile
SMILESC=CCC(O)(CC#N)CC=C
InChIInChI=1S/C9H13NO/c1-3-5-9(11,6-4-2)7-8-10/h3-4,11H,1-2,5-7H2
InChIKeyBZSKRKGDDIONTM-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.78
Rot. Bonds5

About 3-hydroxy-3-prop-2-enylhex-5-enenitrile

3-hydroxy-3-prop-2-enylhex-5-enenitrile (PubChem CID 23007781) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-hydroxy-3-prop-2-enylhex-5-enenitrile.

Molecular Properties

Compound Name3-hydroxy-3-prop-2-enylhex-5-enenitrile
PubChem CID23007781
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-hydroxy-3-prop-2-enylhex-5-enenitrile
SMILESC=CCC(O)(CC#N)CC=C
InChIInChI=1S/C9H13NO/c1-3-5-9(11,6-4-2)7-8-10/h3-4,11H,1-2,5-7H2
InChIKeyBZSKRKGDDIONTM-UHFFFAOYSA-N
XLogP1.78
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.78
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 3-hydroxy-3-prop-2-enylhex-5-enenitrile?
The IUPAC name of 3-hydroxy-3-prop-2-enylhex-5-enenitrile (CID 23007781) is 3-hydroxy-3-prop-2-enylhex-5-enenitrile.
What is the SMILES notation for 3-hydroxy-3-prop-2-enylhex-5-enenitrile?
The canonical SMILES for 3-hydroxy-3-prop-2-enylhex-5-enenitrile is C=CCC(O)(CC#N)CC=C.
What is the InChIKey of 3-hydroxy-3-prop-2-enylhex-5-enenitrile?
The InChIKey is BZSKRKGDDIONTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-5-9(11,6-4-2)7-8-10/h3-4,11H,1-2,5-7H2.
What are the key properties of 3-hydroxy-3-prop-2-enylhex-5-enenitrile?
3-hydroxy-3-prop-2-enylhex-5-enenitrile has a molecular weight of 151.21 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-prop-2-enylhex-5-enenitrile is sourced from PubChem (CID 23007781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).