(E)-3-(hydroxymethyl)hept-2-enenitrile

C8H13NO — CID 10844449

IUPAC(E)-3-(hydroxymethyl)hept-2-enenitrile
SMILESCCCC/C(=C\C#N)CO
InChIInChI=1S/C8H13NO/c1-2-3-4-8(7-10)5-6-9/h5,10H,2-4,7H2,1H3/b8-5+
InChIKeyORKZOKDVEKFSFE-VMPITWQZSA-N
MW139.20 g/mol
LogP1.62
Rot. Bonds4

About (E)-3-(hydroxymethyl)hept-2-enenitrile

(E)-3-(hydroxymethyl)hept-2-enenitrile (PubChem CID 10844449) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-3-(hydroxymethyl)hept-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(hydroxymethyl)hept-2-enenitrile
PubChem CID10844449
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-3-(hydroxymethyl)hept-2-enenitrile
SMILESCCCC/C(=C\C#N)CO
InChIInChI=1S/C8H13NO/c1-2-3-4-8(7-10)5-6-9/h5,10H,2-4,7H2,1H3/b8-5+
InChIKeyORKZOKDVEKFSFE-VMPITWQZSA-N
XLogP1.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxyacetyl) 2-(cyanomethylidene)hexanoate
CID 87122947
(3E)-3-ethylideneheptan-1-ol
CID 134993443
(E)-2-pentylnon-2-en-1-ol
CID 87912407
butan-1-ol;thiocyanic acid
CID 172747324
butane;butan-1-ol
CID 19774960
(Z)-4-ethyl-2-methylideneoct-3-en-1-ol
CID 10975891
2-methylidenehexanenitrile;prop-2-enenitrile
CID 159125539
N-(cyanomethyl)pentanamide;hydrochloride
CID 141008965
5-butyldec-5-ene
CID 15367252
2-ethylidenehexane-1,6-diol
CID 173370612
(E)-6-butylpentadec-6-en-1-ol
CID 10265818
oxalonitrile;pentanoic acid
CID 160836976

Frequently Asked Questions

What is the IUPAC name of (E)-3-(hydroxymethyl)hept-2-enenitrile?
The IUPAC name of (E)-3-(hydroxymethyl)hept-2-enenitrile (CID 10844449) is (E)-3-(hydroxymethyl)hept-2-enenitrile.
What is the SMILES notation for (E)-3-(hydroxymethyl)hept-2-enenitrile?
The canonical SMILES for (E)-3-(hydroxymethyl)hept-2-enenitrile is CCCC/C(=C\C#N)CO.
What is the InChIKey of (E)-3-(hydroxymethyl)hept-2-enenitrile?
The InChIKey is ORKZOKDVEKFSFE-VMPITWQZSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-3-4-8(7-10)5-6-9/h5,10H,2-4,7H2,1H3/b8-5+.
What are the key properties of (E)-3-(hydroxymethyl)hept-2-enenitrile?
(E)-3-(hydroxymethyl)hept-2-enenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(hydroxymethyl)hept-2-enenitrile is sourced from PubChem (CID 10844449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).