(2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile

C12H17NO — CID 146507658

IUPAC(2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile
SMILESC/C=C(C)/C(O)=C(/C#N)C(C)=C(C)C
InChIInChI=1S/C12H17NO/c1-6-9(4)12(14)11(7-13)10(5)8(2)3/h6,14H,1-5H3/b9-6+,12-11+
InChIKeyAPRWJIGOYMRTCD-SQXBUMSNSA-N
MW191.27 g/mol
LogP3.64
Rot. Bonds2

About (2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile

(2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile (PubChem CID 146507658) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile
PubChem CID146507658
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile
SMILESC/C=C(C)/C(O)=C(/C#N)C(C)=C(C)C
InChIInChI=1S/C12H17NO/c1-6-9(4)12(14)11(7-13)10(5)8(2)3/h6,14H,1-5H3/b9-6+,12-11+
InChIKeyAPRWJIGOYMRTCD-SQXBUMSNSA-N
XLogP3.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.64
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,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile (CID 146507658) is (2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile is C/C=C(C)/C(O)=C(/C#N)C(C)=C(C)C.
What is the InChIKey of (2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile?
The InChIKey is APRWJIGOYMRTCD-SQXBUMSNSA-N. The full InChI is InChI=1S/C12H17NO/c1-6-9(4)12(14)11(7-13)10(5)8(2)3/h6,14H,1-5H3/b9-6+,12-11+.
What are the key properties of (2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile?
(2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile has a molecular weight of 191.27 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-hydroxy-4-methyl-2-(3-methylbut-2-en-2-yl)hexa-2,4-dienenitrile is sourced from PubChem (CID 146507658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).