(E)-1,1,4-trimethoxybut-2-ene

C7H14O3 — CID 10486990

IUPAC(E)-1,1,4-trimethoxybut-2-ene
SMILESCOC/C=C/C(OC)OC
InChIInChI=1S/C7H14O3/c1-8-6-4-5-7(9-2)10-3/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyQISPMSVTAGXUMU-SNAWJCMRSA-N
MW146.19 g/mol
LogP0.81
Rot. Bonds5

About (E)-1,1,4-trimethoxybut-2-ene

(E)-1,1,4-trimethoxybut-2-ene (PubChem CID 10486990) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is (E)-1,1,4-trimethoxybut-2-ene.

Molecular Properties

Compound Name(E)-1,1,4-trimethoxybut-2-ene
PubChem CID10486990
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name(E)-1,1,4-trimethoxybut-2-ene
SMILESCOC/C=C/C(OC)OC
InChIInChI=1S/C7H14O3/c1-8-6-4-5-7(9-2)10-3/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyQISPMSVTAGXUMU-SNAWJCMRSA-N
XLogP0.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1,4-dimethoxybut-2-enyl] acetate
CID 91828201
(E,4R)-1-methoxy-4-propan-2-ylsulfanylpent-2-ene
CID 14364624
3,6-dimethoxyhexa-1,4-diene
CID 173199607
(Z)-6-chloro-1,1-dimethoxyhex-2-ene
CID 146574511
1,1-dimethoxynon-2-ene
CID 71435649
(2Z,5Z)-1,7-dimethoxyhepta-2,5-diene
CID 143599769
(E)-4,4-dimethoxy-N,N-bis(prop-2-enyl)but-2-en-1-amine
CID 10750987
1-methoxypent-2-ene
CID 551185
1,1-dimethoxyethane;2-methoxyacetaldehyde
CID 87085944
[(Z)-5,5-dimethoxypent-3-enyl]benzene
CID 102219154
(E)-1-methoxyhex-2-ene
CID 5366215
2-methoxyacetaldehyde;zinc
CID 57446911

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,4-trimethoxybut-2-ene?
The IUPAC name of (E)-1,1,4-trimethoxybut-2-ene (CID 10486990) is (E)-1,1,4-trimethoxybut-2-ene.
What is the SMILES notation for (E)-1,1,4-trimethoxybut-2-ene?
The canonical SMILES for (E)-1,1,4-trimethoxybut-2-ene is COC/C=C/C(OC)OC.
What is the InChIKey of (E)-1,1,4-trimethoxybut-2-ene?
The InChIKey is QISPMSVTAGXUMU-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H14O3/c1-8-6-4-5-7(9-2)10-3/h4-5,7H,6H2,1-3H3/b5-4+.
What are the key properties of (E)-1,1,4-trimethoxybut-2-ene?
(E)-1,1,4-trimethoxybut-2-ene has a molecular weight of 146.19 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,4-trimethoxybut-2-ene is sourced from PubChem (CID 10486990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).