(2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile

C14H21NO — CID 174094021

IUPAC(2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile
SMILESC/C=C\C(/C=C(/C=O)C(C)C#N)CC(C)C
InChIInChI=1S/C14H21NO/c1-5-6-13(7-11(2)3)8-14(10-16)12(4)9-15/h5-6,8,10-13H,7H2,1-4H3/b6-5-,14-8-
InChIKeyQJMUABIJYNSWFB-DICXBPMKSA-N
MW219.33 g/mol
LogP3.51
Rot. Bonds6

About (2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile

(2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile (PubChem CID 174094021) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile.

Molecular Properties

Compound Name(2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile
PubChem CID174094021
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile
SMILESC/C=C\C(/C=C(/C=O)C(C)C#N)CC(C)C
InChIInChI=1S/C14H21NO/c1-5-6-13(7-11(2)3)8-14(10-16)12(4)9-15/h5-6,8,10-13H,7H2,1-4H3/b6-5-,14-8-
InChIKeyQJMUABIJYNSWFB-DICXBPMKSA-N
XLogP3.51
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile?
The IUPAC name of (2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile (CID 174094021) is (2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile.
What is the SMILES notation for (2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile?
The canonical SMILES for (2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile is C/C=C\C(/C=C(/C=O)C(C)C#N)CC(C)C.
What is the InChIKey of (2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile?
The InChIKey is QJMUABIJYNSWFB-DICXBPMKSA-N. The full InChI is InChI=1S/C14H21NO/c1-5-6-13(7-11(2)3)8-14(10-16)12(4)9-15/h5-6,8,10-13H,7H2,1-4H3/b6-5-,14-8-.
What are the key properties of (2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile?
(2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile has a molecular weight of 219.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile is sourced from PubChem (CID 174094021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).