(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

(2E,4E,6E)-1,1,8,8-tetramethoxy-2,7-dimethylocta-2,4,6-triene
CID 10753573
(2E,4E,6E)-8,8-dimethoxy-2,7-dimethylocta-2,4,6-trienal
CID 59086601
3-[(2-methylpropan-2-yl)oxy]but-2-enal
CID 175242528
ethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate
CID 56974212
6,6-dimethoxy-5-methylhex-4-enoic acid
CID 56632214
5-methoxy-3-methyloct-2-enal
CID 91583504
(E,2R)-4-iodo-2-methoxypent-3-enal
CID 101491576
2,2-dimethoxypropanal;1,1-dimethoxypropan-2-one
CID 161372336
3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal
CID 153278176
1,1-dimethoxypropane-2-thione
CID 87220026
(2E)-4-ethyl-3,7-dimethylocta-2,6-dienal
CID 21494683
5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid
CID 154482515

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).