(2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile

C8H11NO — CID 142283446

IUPAC(2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile
SMILESCC/C=C\C(O)=C(/C)C#N
InChIInChI=1S/C8H11NO/c1-3-4-5-8(10)7(2)6-9/h4-5,10H,3H2,1-2H3/b5-4-,8-7-
InChIKeyAQKKYCGKUHVKCC-UTOQUPLUSA-N
MW137.18 g/mol
LogP2.31
Rot. Bonds2

About (2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile

(2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile (PubChem CID 142283446) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile
PubChem CID142283446
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile
SMILESCC/C=C\C(O)=C(/C)C#N
InChIInChI=1S/C8H11NO/c1-3-4-5-8(10)7(2)6-9/h4-5,10H,3H2,1-2H3/b5-4-,8-7-
InChIKeyAQKKYCGKUHVKCC-UTOQUPLUSA-N
XLogP2.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 52.31
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile?
The IUPAC name of (2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile (CID 142283446) is (2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile?
The canonical SMILES for (2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile is CC/C=C\C(O)=C(/C)C#N.
What is the InChIKey of (2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile?
The InChIKey is AQKKYCGKUHVKCC-UTOQUPLUSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-4-5-8(10)7(2)6-9/h4-5,10H,3H2,1-2H3/b5-4-,8-7-.
What are the key properties of (2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile?
(2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile has a molecular weight of 137.18 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile is sourced from PubChem (CID 142283446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).