(E)-4,4-dimethoxy-2-methylbut-2-enoic acid

C7H12O4 — CID 87276147

IUPAC(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
SMILESCOC(/C=C(\C)C(=O)O)OC
InChIInChI=1S/C7H12O4/c1-5(7(8)9)4-6(10-2)11-3/h4,6H,1-3H3,(H,8,9)/b5-4+
InChIKeyHYORVBBLOYVMBI-SNAWJCMRSA-N
MW160.17 g/mol
LogP0.64
Rot. Bonds4

About (E)-4,4-dimethoxy-2-methylbut-2-enoic acid

(E)-4,4-dimethoxy-2-methylbut-2-enoic acid (PubChem CID 87276147) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (E)-4,4-dimethoxy-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
PubChem CID87276147
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
SMILESCOC(/C=C(\C)C(=O)O)OC
InChIInChI=1S/C7H12O4/c1-5(7(8)9)4-6(10-2)11-3/h4,6H,1-3H3,(H,8,9)/b5-4+
InChIKeyHYORVBBLOYVMBI-SNAWJCMRSA-N
XLogP0.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

5,5-dimethoxy-3-methylpent-3-en-2-one
CID 154128160
4-(1-methoxyethoxy)-2-methylpent-2-enoic acid
CID 173009855
(E)-4,4-diamino-2-methylbut-2-enoic acid
CID 122514989
5-hydroxy-2,4-dimethylhex-2-enoic acid
CID 54037890
(E)-4-amino-2,5-dimethylhex-2-enoic acid
CID 22922617
[(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate
CID 88810997
4-(dimethylamino)-2-methylpent-2-enoic acid;dimethyl sulfate
CID 173395167
4-hydroxy-2-methylhex-2-enedioic acid
CID 154259109
(E)-5-methoxy-2-methylhept-2-enoic acid
CID 87143221
(3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one
CID 87458254
(E)-6-methoxy-2-methylhept-2-enoic acid
CID 22026595
6-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 54081309

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethoxy-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4,4-dimethoxy-2-methylbut-2-enoic acid (CID 87276147) is (E)-4,4-dimethoxy-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4,4-dimethoxy-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4,4-dimethoxy-2-methylbut-2-enoic acid is COC(/C=C(\C)C(=O)O)OC.
What is the InChIKey of (E)-4,4-dimethoxy-2-methylbut-2-enoic acid?
The InChIKey is HYORVBBLOYVMBI-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(7(8)9)4-6(10-2)11-3/h4,6H,1-3H3,(H,8,9)/b5-4+.
What are the key properties of (E)-4,4-dimethoxy-2-methylbut-2-enoic acid?
(E)-4,4-dimethoxy-2-methylbut-2-enoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethoxy-2-methylbut-2-enoic acid is sourced from PubChem (CID 87276147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).