(E)-4,4-dimethoxy-3-methylbut-2-enal

C7H12O3 — CID 11829567

IUPAC(E)-4,4-dimethoxy-3-methylbut-2-enal
SMILESCOC(OC)/C(C)=C/C=O
InChIInChI=1S/C7H12O3/c1-6(4-5-8)7(9-2)10-3/h4-5,7H,1-3H3/b6-4+
InChIKeyXXHVPBHISRYWLZ-GQCTYLIASA-N
MW144.17 g/mol
LogP0.75
Rot. Bonds4

About (E)-4,4-dimethoxy-3-methylbut-2-enal

(E)-4,4-dimethoxy-3-methylbut-2-enal (PubChem CID 11829567) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (E)-4,4-dimethoxy-3-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4,4-dimethoxy-3-methylbut-2-enal
PubChem CID11829567
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(E)-4,4-dimethoxy-3-methylbut-2-enal
SMILESCOC(OC)/C(C)=C/C=O
InChIInChI=1S/C7H12O3/c1-6(4-5-8)7(9-2)10-3/h4-5,7H,1-3H3/b6-4+
InChIKeyXXHVPBHISRYWLZ-GQCTYLIASA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Fumaraldehyde mono(dimethylacetal)
CID 10725377
Z-2-fluoro-3-methyl-4,4-dimethoxy-2-buten-1-al
CID 12960802
E-4,4-dimethoxy-2-fluoro-3-methyl-buten-1-al
CID 12960803
2-Fluoro-4,4-dimethoxy-3-methylbut-2-enal
CID 54321801
4,4-Dimethoxy-2-methyl-2-butenal
CID 10796865
4,4-Dimethoxy-2-butenal
CID 54153231
4,4-Dimethoxy-2-methylbut-2-enal
CID 54358723
(Z)-4,4-dimethoxy-3-methylbut-2-enal
CID 21275804
[(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate
CID 14634468
(E)-4,4-diethoxy-2-methylbut-2-enal
CID 19812402
(E)-4-ethoxy-3-methylbut-2-enal
CID 21452820
(E)-4-ethoxy-4-methoxy-2-methylbut-2-enal
CID 21452822

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethoxy-3-methylbut-2-enal?
The IUPAC name of (E)-4,4-dimethoxy-3-methylbut-2-enal (CID 11829567) is (E)-4,4-dimethoxy-3-methylbut-2-enal.
What is the SMILES notation for (E)-4,4-dimethoxy-3-methylbut-2-enal?
The canonical SMILES for (E)-4,4-dimethoxy-3-methylbut-2-enal is COC(OC)/C(C)=C/C=O.
What is the InChIKey of (E)-4,4-dimethoxy-3-methylbut-2-enal?
The InChIKey is XXHVPBHISRYWLZ-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12O3/c1-6(4-5-8)7(9-2)10-3/h4-5,7H,1-3H3/b6-4+.
What are the key properties of (E)-4,4-dimethoxy-3-methylbut-2-enal?
(E)-4,4-dimethoxy-3-methylbut-2-enal has a molecular weight of 144.17 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethoxy-3-methylbut-2-enal is sourced from PubChem (CID 11829567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).