2-hexa-2,4-dienoxypropanenitrile

C9H13NO — CID 20981678

IUPAC2-hexa-2,4-dienoxypropanenitrile
SMILESCC=CC=CCOC(C)C#N
InChIInChI=1S/C9H13NO/c1-3-4-5-6-7-11-9(2)8-10/h3-6,9H,7H2,1-2H3
InChIKeyKXNWTNMHNHZYRK-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.05
Rot. Bonds4

About 2-hexa-2,4-dienoxypropanenitrile

2-hexa-2,4-dienoxypropanenitrile (PubChem CID 20981678) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-hexa-2,4-dienoxypropanenitrile.

Molecular Properties

Compound Name2-hexa-2,4-dienoxypropanenitrile
PubChem CID20981678
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-hexa-2,4-dienoxypropanenitrile
SMILESCC=CC=CCOC(C)C#N
InChIInChI=1S/C9H13NO/c1-3-4-5-6-7-11-9(2)8-10/h3-6,9H,7H2,1-2H3
InChIKeyKXNWTNMHNHZYRK-UHFFFAOYSA-N
XLogP2.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methylocta-2,4-diene
CID 519923
(2E,4E)-1-[(E)-prop-1-enoxy]hexa-2,4-diene
CID 100935806
[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate
CID 92527031
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propanenitrile
CID 112587638
ethane;(2Z,4Z)-7-methylocta-2,4-diene
CID 143708090
(2E,4E)-1-pent-2-ynoxyhexa-2,4-diene
CID 10583159
2-(3-methoxy-3-methylbutoxy)propanenitrile
CID 106665690
1-(1-chloroethoxy)but-2-ene
CID 91247545
[(2Z,4Z)-hexa-2,4-dienyl] sulfamate
CID 134484581
2-(2,3-dihydroxypropoxy)propanenitrile
CID 54069244
(2E,4Z,6Z)-1-(2-methoxyethoxy)octa-2,4,6-triene
CID 88966150
[(2E,4E)-hexa-2,4-dienyl] but-2-ynoate
CID 12715034

Frequently Asked Questions

What is the IUPAC name of 2-hexa-2,4-dienoxypropanenitrile?
The IUPAC name of 2-hexa-2,4-dienoxypropanenitrile (CID 20981678) is 2-hexa-2,4-dienoxypropanenitrile.
What is the SMILES notation for 2-hexa-2,4-dienoxypropanenitrile?
The canonical SMILES for 2-hexa-2,4-dienoxypropanenitrile is CC=CC=CCOC(C)C#N.
What is the InChIKey of 2-hexa-2,4-dienoxypropanenitrile?
The InChIKey is KXNWTNMHNHZYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-4-5-6-7-11-9(2)8-10/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-hexa-2,4-dienoxypropanenitrile?
2-hexa-2,4-dienoxypropanenitrile has a molecular weight of 151.21 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-2,4-dienoxypropanenitrile is sourced from PubChem (CID 20981678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).