(2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane

C12H19NO — CID 142387782

IUPAC(2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane
SMILESC=C/C(=C\C(C#N)=C/C)CO.CCC
InChIInChI=1S/C9H11NO.C3H8/c1-3-8(6-10)5-9(4-2)7-11;1-3-2/h3-5,11H,2,7H2,1H3;3H2,1-2H3/b8-3+,9-5+;
InChIKeyAVOVDTSSZJYIGI-DASMDOOLSA-N
MW193.29 g/mol
LogP2.98
Rot. Bonds3

About (2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane

(2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane (PubChem CID 142387782) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane.

Molecular Properties

Compound Name(2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane
PubChem CID142387782
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane
SMILESC=C/C(=C\C(C#N)=C/C)CO.CCC
InChIInChI=1S/C9H11NO.C3H8/c1-3-8(6-10)5-9(4-2)7-11;1-3-2/h3-5,11H,2,7H2,1H3;3H2,1-2H3/b8-3+,9-5+;
InChIKeyAVOVDTSSZJYIGI-DASMDOOLSA-N
XLogP2.98
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane?
The IUPAC name of (2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane (CID 142387782) is (2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane.
What is the SMILES notation for (2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane?
The canonical SMILES for (2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane is C=C/C(=C\C(C#N)=C/C)CO.CCC.
What is the InChIKey of (2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane?
The InChIKey is AVOVDTSSZJYIGI-DASMDOOLSA-N. The full InChI is InChI=1S/C9H11NO.C3H8/c1-3-8(6-10)5-9(4-2)7-11;1-3-2/h3-5,11H,2,7H2,1H3;3H2,1-2H3/b8-3+,9-5+;.
What are the key properties of (2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane?
(2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane has a molecular weight of 193.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2-ethylidene-4-(hydroxymethyl)hexa-3,5-dienenitrile;propane is sourced from PubChem (CID 142387782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).