1,1,4-trimethoxybut-2-ene

C7H14O3 — CID 85156998

IUPAC1,1,4-trimethoxybut-2-ene
SMILESCOCC=CC(OC)OC
InChIInChI=1S/C7H14O3/c1-8-6-4-5-7(9-2)10-3/h4-5,7H,6H2,1-3H3
InChIKeyQISPMSVTAGXUMU-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.81
Rot. Bonds5

About 1,1,4-trimethoxybut-2-ene

1,1,4-trimethoxybut-2-ene (PubChem CID 85156998) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 1,1,4-trimethoxybut-2-ene.

Molecular Properties

Compound Name1,1,4-trimethoxybut-2-ene
PubChem CID85156998
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name1,1,4-trimethoxybut-2-ene
SMILESCOCC=CC(OC)OC
InChIInChI=1S/C7H14O3/c1-8-6-4-5-7(9-2)10-3/h4-5,7H,6H2,1-3H3
InChIKeyQISPMSVTAGXUMU-UHFFFAOYSA-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

2,5-Dihydro-2,5-dimethoxyfuran
CID 78974
3,3-Diethoxy-1-propene
CID 62477
Acrolein dimethyl acetal
CID 80145
cis-4,7-Dihydro-1,3-dioxepin
CID 79446
2-Butene, 1,1-dimethoxy-
CID 5367935
trans-2-Butenal diethyl acetal
CID 6278424
1,1-Diethoxy-2-butene
CID 99778
1,3,3-Trimethoxypropene
CID 5369304
1-Propene, 1,3,3-trimethoxy-
CID 86587
2-Butene, 1,1,4,4-tetramethoxy-
CID 5382783
Propionaldehyde dicrotyl acetal
CID 6437580
(2E)-1,1,4,4-tetramethoxybut-2-ene
CID 5862719

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethoxybut-2-ene?
The IUPAC name of 1,1,4-trimethoxybut-2-ene (CID 85156998) is 1,1,4-trimethoxybut-2-ene.
What is the SMILES notation for 1,1,4-trimethoxybut-2-ene?
The canonical SMILES for 1,1,4-trimethoxybut-2-ene is COCC=CC(OC)OC.
What is the InChIKey of 1,1,4-trimethoxybut-2-ene?
The InChIKey is QISPMSVTAGXUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-8-6-4-5-7(9-2)10-3/h4-5,7H,6H2,1-3H3.
What are the key properties of 1,1,4-trimethoxybut-2-ene?
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 1,1,4-trimethoxybut-2-ene is sourced from PubChem (CID 85156998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).