(E)-3-hydroxy-2-methylidenehex-4-enenitrile

C7H9NO — CID 10080399

IUPAC(E)-3-hydroxy-2-methylidenehex-4-enenitrile
SMILESC=C(C#N)C(O)/C=C/C
InChIInChI=1S/C7H9NO/c1-3-4-7(9)6(2)5-8/h3-4,7,9H,2H2,1H3/b4-3+
InChIKeyCNDVTFOMPKIYHA-ONEGZZNKSA-N
MW123.16 g/mol
LogP1.00
Rot. Bonds2

About (E)-3-hydroxy-2-methylidenehex-4-enenitrile

(E)-3-hydroxy-2-methylidenehex-4-enenitrile (PubChem CID 10080399) has the molecular formula C7H9NO and a molecular weight of 123.16 g/mol. Its IUPAC name is (E)-3-hydroxy-2-methylidenehex-4-enenitrile.

Molecular Properties

Compound Name(E)-3-hydroxy-2-methylidenehex-4-enenitrile
PubChem CID10080399
Molecular FormulaC7H9NO
Molecular Weight123.16 g/mol
Exact Mass123.07
IUPAC Name(E)-3-hydroxy-2-methylidenehex-4-enenitrile
SMILESC=C(C#N)C(O)/C=C/C
InChIInChI=1S/C7H9NO/c1-3-4-7(9)6(2)5-8/h3-4,7,9H,2H2,1H3/b4-3+
InChIKeyCNDVTFOMPKIYHA-ONEGZZNKSA-N
XLogP1.00
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
CID 15520855
5-Hydroxycyclopent-1-ene-1-carbonitrile
CID 11643926
(2S,3E)-2-hydroxyhept-3-enenitrile
CID 55265295
3-Hydroxy-2-methylidenepent-4-enenitrile
CID 88526173
(2R,3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile
CID 11964173
2-[(E)-1-hydroxybut-2-enyl]-3-propylhex-2-enenitrile
CID 12140501
2-Hydroxy-4-methylpent-3-enenitrile
CID 14932200
Isopropylidenmalonitril
CID 129707380
(E)-2-hydroxy-3-methylhex-3-enenitrile
CID 135038964
(E,2R)-2-hydroxy-3-methylhex-3-enenitrile
CID 135081124
(E,4S)-4-hydroxy-3-methylpent-2-enenitrile
CID 10558583
(E)-2-(hydroxymethyl)oct-2-enenitrile
CID 10773165

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-methylidenehex-4-enenitrile?
The IUPAC name of (E)-3-hydroxy-2-methylidenehex-4-enenitrile (CID 10080399) is (E)-3-hydroxy-2-methylidenehex-4-enenitrile.
What is the SMILES notation for (E)-3-hydroxy-2-methylidenehex-4-enenitrile?
The canonical SMILES for (E)-3-hydroxy-2-methylidenehex-4-enenitrile is C=C(C#N)C(O)/C=C/C.
What is the InChIKey of (E)-3-hydroxy-2-methylidenehex-4-enenitrile?
The InChIKey is CNDVTFOMPKIYHA-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H9NO/c1-3-4-7(9)6(2)5-8/h3-4,7,9H,2H2,1H3/b4-3+.
What are the key properties of (E)-3-hydroxy-2-methylidenehex-4-enenitrile?
(E)-3-hydroxy-2-methylidenehex-4-enenitrile has a molecular weight of 123.16 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-methylidenehex-4-enenitrile is sourced from PubChem (CID 10080399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).