(4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile

C10H13NO — CID 10487217

IUPAC(4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile
SMILESC=CC(C#N)C(O)/C=C/C=C/C
InChIInChI=1S/C10H13NO/c1-3-5-6-7-10(12)9(4-2)8-11/h3-7,9-10,12H,2H2,1H3/b5-3+,7-6+
InChIKeyMZUZWWNWADLYOS-TWTPFVCWSA-N
MW163.22 g/mol
LogP1.81
Rot. Bonds4

About (4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile

(4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile (PubChem CID 10487217) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile.

Molecular Properties

Compound Name(4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile
PubChem CID10487217
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile
SMILESC=CC(C#N)C(O)/C=C/C=C/C
InChIInChI=1S/C10H13NO/c1-3-5-6-7-10(12)9(4-2)8-11/h3-7,9-10,12H,2H2,1H3/b5-3+,7-6+
InChIKeyMZUZWWNWADLYOS-TWTPFVCWSA-N
XLogP1.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1Z,5Z,8E)-9-fluoro-4,7-dimethylcyclonona-1,5,8-trien-1-yl]-2-hydroxyacetonitrile
CID 141897139
CID 135080934
CID 135080934
(E)-3-hydroxy-2,2-dimethylhex-4-enenitrile
CID 15070279
2-(1-Hydroxyethyl)pent-3-enenitrile
CID 53838083
3-Hydroxyhex-4-enenitrile
CID 57118826
6-Hydroxycyclohexa-2,4-diene-1-carbonitrile
CID 66633778
6-Hydroxy-1,5-dimethylcyclohexa-2,4-diene-1-carbonitrile
CID 67295448
3-Hydroxy-2,2-dimethylhex-4-enenitrile
CID 72744312
(3E)-2-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile
CID 89839919
3-Hydroxy-4,6-dimethyloct-4-enenitrile
CID 123308452
3-Hydroxy-4-methylcyclohexa-1,5-diene-1-carbonitrile
CID 123480836
3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile
CID 126661191

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile?
The IUPAC name of (4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile (CID 10487217) is (4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile.
What is the SMILES notation for (4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile?
The canonical SMILES for (4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile is C=CC(C#N)C(O)/C=C/C=C/C.
What is the InChIKey of (4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile?
The InChIKey is MZUZWWNWADLYOS-TWTPFVCWSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-5-6-7-10(12)9(4-2)8-11/h3-7,9-10,12H,2H2,1H3/b5-3+,7-6+.
What are the key properties of (4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile?
(4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile has a molecular weight of 163.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-2-ethenyl-3-hydroxyocta-4,6-dienenitrile is sourced from PubChem (CID 10487217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).