(E)-3-butoxy-2-formylprop-2-enenitrile

C8H11NO2 — CID 15442382

IUPAC(E)-3-butoxy-2-formylprop-2-enenitrile
SMILESCCCCO/C=C(\C#N)C=O
InChIInChI=1S/C8H11NO2/c1-2-3-4-11-7-8(5-9)6-10/h6-7H,2-4H2,1H3/b8-7+
InChIKeyNAWOUBPWTIVLAO-BQYQJAHWSA-N
MW153.18 g/mol
LogP1.41
Rot. Bonds5

About (E)-3-butoxy-2-formylprop-2-enenitrile

(E)-3-butoxy-2-formylprop-2-enenitrile (PubChem CID 15442382) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (E)-3-butoxy-2-formylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-butoxy-2-formylprop-2-enenitrile
PubChem CID15442382
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(E)-3-butoxy-2-formylprop-2-enenitrile
SMILESCCCCO/C=C(\C#N)C=O
InChIInChI=1S/C8H11NO2/c1-2-3-4-11-7-8(5-9)6-10/h6-7H,2-4H2,1H3/b8-7+
InChIKeyNAWOUBPWTIVLAO-BQYQJAHWSA-N
XLogP1.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 3-butoxy-2-cyanoprop-2-enoate
CID 86112544
3-(butoxymethylidene)pentane
CID 22234811
(Z)-2-formylpent-2-enenitrile
CID 166820774
2-(butoxymethylidene)propanedioic acid
CID 149150850
(E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile
CID 178022532
2-(butoxymethylidene)-4,4,4-trichlorobutanoic acid
CID 152757039
benzene;butyl formate;formic acid
CID 174830214
butyl prop-2-enoate;2-methylprop-2-enenitrile
CID 87899645
butyl (E)-2-cyano-3-methoxyprop-2-enoate
CID 22266564
(1E)-N-hexoxy-2-oxoethanimidoyl cyanide
CID 173232648
2-cyano-3-propoxyprop-2-enamide
CID 162352552
1-ethenoxybutane;hydrate
CID 174447139

Frequently Asked Questions

What is the IUPAC name of (E)-3-butoxy-2-formylprop-2-enenitrile?
The IUPAC name of (E)-3-butoxy-2-formylprop-2-enenitrile (CID 15442382) is (E)-3-butoxy-2-formylprop-2-enenitrile.
What is the SMILES notation for (E)-3-butoxy-2-formylprop-2-enenitrile?
The canonical SMILES for (E)-3-butoxy-2-formylprop-2-enenitrile is CCCCO/C=C(\C#N)C=O.
What is the InChIKey of (E)-3-butoxy-2-formylprop-2-enenitrile?
The InChIKey is NAWOUBPWTIVLAO-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-3-4-11-7-8(5-9)6-10/h6-7H,2-4H2,1H3/b8-7+.
What are the key properties of (E)-3-butoxy-2-formylprop-2-enenitrile?
(E)-3-butoxy-2-formylprop-2-enenitrile has a molecular weight of 153.18 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-butoxy-2-formylprop-2-enenitrile is sourced from PubChem (CID 15442382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).