(Z)-5,5-dimethoxy-3-methylpent-2-enenitrile

C8H13NO2 — CID 101226032

IUPAC(Z)-5,5-dimethoxy-3-methylpent-2-enenitrile
SMILESCOC(C/C(C)=C\C#N)OC
InChIInChI=1S/C8H13NO2/c1-7(4-5-9)6-8(10-2)11-3/h4,8H,6H2,1-3H3/b7-4-
InChIKeyHYPMOQNCGJOCCY-DAXSKMNVSA-N
MW155.20 g/mol
LogP1.47
Rot. Bonds4

About (Z)-5,5-dimethoxy-3-methylpent-2-enenitrile

(Z)-5,5-dimethoxy-3-methylpent-2-enenitrile (PubChem CID 101226032) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (Z)-5,5-dimethoxy-3-methylpent-2-enenitrile.

Molecular Properties

Compound Name(Z)-5,5-dimethoxy-3-methylpent-2-enenitrile
PubChem CID101226032
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(Z)-5,5-dimethoxy-3-methylpent-2-enenitrile
SMILESCOC(C/C(C)=C\C#N)OC
InChIInChI=1S/C8H13NO2/c1-7(4-5-9)6-8(10-2)11-3/h4,8H,6H2,1-3H3/b7-4-
InChIKeyHYPMOQNCGJOCCY-DAXSKMNVSA-N
XLogP1.47
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-methylpent-2-enenitrile
CID 104865205
(Z)-2-amino-5,5-dimethoxy-3-methylpent-2-enenitrile
CID 130238969
5,5-dimethoxypentane-2,3-dione
CID 104539617
(E)-7-methoxy-3,7-dimethyloct-2-enenitrile
CID 88756064
(Z)-3-methyl-6-oxohept-2-enenitrile
CID 45085492
3-methylbut-2-enenitrile
CID 178069797
(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile
CID 10796920
(E)-1,1-dimethoxy-3,4-dimethylhex-3-ene
CID 10583333
4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile
CID 131667764
(E)-3,4-dimethylpent-2-enenitrile
CID 13096538
CID 172716670
CID 172716670
CID 59464759
CID 59464759

Frequently Asked Questions

What is the IUPAC name of (Z)-5,5-dimethoxy-3-methylpent-2-enenitrile?
The IUPAC name of (Z)-5,5-dimethoxy-3-methylpent-2-enenitrile (CID 101226032) is (Z)-5,5-dimethoxy-3-methylpent-2-enenitrile.
What is the SMILES notation for (Z)-5,5-dimethoxy-3-methylpent-2-enenitrile?
The canonical SMILES for (Z)-5,5-dimethoxy-3-methylpent-2-enenitrile is COC(C/C(C)=C\C#N)OC.
What is the InChIKey of (Z)-5,5-dimethoxy-3-methylpent-2-enenitrile?
The InChIKey is HYPMOQNCGJOCCY-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H13NO2/c1-7(4-5-9)6-8(10-2)11-3/h4,8H,6H2,1-3H3/b7-4-.
What are the key properties of (Z)-5,5-dimethoxy-3-methylpent-2-enenitrile?
(Z)-5,5-dimethoxy-3-methylpent-2-enenitrile has a molecular weight of 155.20 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5,5-dimethoxy-3-methylpent-2-enenitrile is sourced from PubChem (CID 101226032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).