(E)-4,4-diethoxy-1-nitrobut-1-ene

C8H15NO4 — CID 56957420

IUPAC(E)-4,4-diethoxy-1-nitrobut-1-ene
SMILESCCOC(C/C=C/[N+](=O)[O-])OCC
InChIInChI=1S/C8H15NO4/c1-3-12-8(13-4-2)6-5-7-9(10)11/h5,7-8H,3-4,6H2,1-2H3/b7-5+
InChIKeyGHGUSPQVPMXHRW-FNORWQNLSA-N
MW189.21 g/mol
LogP1.57
Rot. Bonds7

About (E)-4,4-diethoxy-1-nitrobut-1-ene

(E)-4,4-diethoxy-1-nitrobut-1-ene (PubChem CID 56957420) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (E)-4,4-diethoxy-1-nitrobut-1-ene.

Molecular Properties

Compound Name(E)-4,4-diethoxy-1-nitrobut-1-ene
PubChem CID56957420
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(E)-4,4-diethoxy-1-nitrobut-1-ene
SMILESCCOC(C/C=C/[N+](=O)[O-])OCC
InChIInChI=1S/C8H15NO4/c1-3-12-8(13-4-2)6-5-7-9(10)11/h5,7-8H,3-4,6H2,1-2H3/b7-5+
InChIKeyGHGUSPQVPMXHRW-FNORWQNLSA-N
XLogP1.57
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-5,5-diethoxypent-2-en-1-ol
CID 12533995
(3Z,6Z,9Z)-1,1-diethoxydodeca-3,6,9-triene
CID 10879603
3-methoxy-1-nitroprop-1-ene
CID 174742846
1,5-dinitropenta-1,4-diene
CID 174846180
N-(4,4-diethoxybut-1-enylsilyl)-N-methylmethanamine
CID 154083260
[2-(dimethylamino)-1-ethoxyethyl] nitrate
CID 154091069
(3S,5R)-1-nitrohept-1-ene-3,5-diol
CID 141417973
(E)-1-nitropentadec-1-ene
CID 14753110
(E)-1-nitroundec-1-ene
CID 139252684
2,3-diethoxy-1,4-dinitrobutane
CID 71394407
tributyl-[(E)-4,4-diethoxybut-1-enyl]stannane
CID 10574786
ethyl (2E,4E)-5-nitropenta-2,4-dienoate
CID 13296902

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-diethoxy-1-nitrobut-1-ene?
The IUPAC name of (E)-4,4-diethoxy-1-nitrobut-1-ene (CID 56957420) is (E)-4,4-diethoxy-1-nitrobut-1-ene.
What is the SMILES notation for (E)-4,4-diethoxy-1-nitrobut-1-ene?
The canonical SMILES for (E)-4,4-diethoxy-1-nitrobut-1-ene is CCOC(C/C=C/[N+](=O)[O-])OCC.
What is the InChIKey of (E)-4,4-diethoxy-1-nitrobut-1-ene?
The InChIKey is GHGUSPQVPMXHRW-FNORWQNLSA-N. The full InChI is InChI=1S/C8H15NO4/c1-3-12-8(13-4-2)6-5-7-9(10)11/h5,7-8H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of (E)-4,4-diethoxy-1-nitrobut-1-ene?
(E)-4,4-diethoxy-1-nitrobut-1-ene has a molecular weight of 189.21 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-diethoxy-1-nitrobut-1-ene is sourced from PubChem (CID 56957420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).