(E)-1,1,4-trimethoxy-3-methylbut-2-ene

C8H16O3 — CID 10558928

IUPAC(E)-1,1,4-trimethoxy-3-methylbut-2-ene
SMILESCOC/C(C)=C/C(OC)OC
InChIInChI=1S/C8H16O3/c1-7(6-9-2)5-8(10-3)11-4/h5,8H,6H2,1-4H3/b7-5+
InChIKeyBEDPTZDYWHSVJM-FNORWQNLSA-N
MW160.21 g/mol
LogP1.20
Rot. Bonds5

About (E)-1,1,4-trimethoxy-3-methylbut-2-ene

(E)-1,1,4-trimethoxy-3-methylbut-2-ene (PubChem CID 10558928) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (E)-1,1,4-trimethoxy-3-methylbut-2-ene.

Molecular Properties

Compound Name(E)-1,1,4-trimethoxy-3-methylbut-2-ene
PubChem CID10558928
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(E)-1,1,4-trimethoxy-3-methylbut-2-ene
SMILESCOC/C(C)=C/C(OC)OC
InChIInChI=1S/C8H16O3/c1-7(6-9-2)5-8(10-3)11-4/h5,8H,6H2,1-4H3/b7-5+
InChIKeyBEDPTZDYWHSVJM-FNORWQNLSA-N
XLogP1.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.20
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

Citral dimethyl acetal
CID 24191
Geranial dimethyl acetal
CID 5352435
1,1-Diethoxy-2-butene
CID 99778
2-Butene, 1,1-dimethoxy-
CID 5367935
trans-2-Butenal diethyl acetal
CID 6278424
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene
CID 5352436
1,1-Diethoxy-3-methyl-2-butene
CID 5215320
(2E)-1,1,4,4-tetramethoxybut-2-ene
CID 5862719
Methacrolein dimethyl acetal
CID 11182597
2-Butene, 1,1,4,4-tetramethoxy-
CID 5382783
Propionaldehyde dicrotyl acetal
CID 6437580
1,1-Dimethoxy-3-methyl-2-butene
CID 11040731

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,4-trimethoxy-3-methylbut-2-ene?
The IUPAC name of (E)-1,1,4-trimethoxy-3-methylbut-2-ene (CID 10558928) is (E)-1,1,4-trimethoxy-3-methylbut-2-ene.
What is the SMILES notation for (E)-1,1,4-trimethoxy-3-methylbut-2-ene?
The canonical SMILES for (E)-1,1,4-trimethoxy-3-methylbut-2-ene is COC/C(C)=C/C(OC)OC.
What is the InChIKey of (E)-1,1,4-trimethoxy-3-methylbut-2-ene?
The InChIKey is BEDPTZDYWHSVJM-FNORWQNLSA-N. The full InChI is InChI=1S/C8H16O3/c1-7(6-9-2)5-8(10-3)11-4/h5,8H,6H2,1-4H3/b7-5+.
What are the key properties of (E)-1,1,4-trimethoxy-3-methylbut-2-ene?
(E)-1,1,4-trimethoxy-3-methylbut-2-ene has a molecular weight of 160.21 g/mol, XLogP of 1.20, 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-trimethoxy-3-methylbut-2-ene is sourced from PubChem (CID 10558928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).