3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid

C12H20O5 — CID 139841807

IUPAC3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(C)OC(C)(C)CC
InChIInChI=1S/C12H20O5/c1-6-12(4,5)17-9(3)16-11(15)8(2)7-10(13)14/h9H,2,6-7H2,1,3-5H3,(H,13,14)
InChIKeyIFOHILOQMUNAIN-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.11
Rot. Bonds7

About 3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid

3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid (PubChem CID 139841807) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid
PubChem CID139841807
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(C)OC(C)(C)CC
InChIInChI=1S/C12H20O5/c1-6-12(4,5)17-9(3)16-11(15)8(2)7-10(13)14/h9H,2,6-7H2,1,3-5H3,(H,13,14)
InChIKeyIFOHILOQMUNAIN-UHFFFAOYSA-N
XLogP2.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
CID 54539323
3-methoxycarbonylbut-3-enoic acid
CID 4613903
3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid
CID 18966781
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid)
CID 173048925
1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate
CID 175073229
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703
3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid
CID 19981438
1-(2-methylbutan-2-yloxy)ethyl 2-ethenylbenzoate
CID 67203893
3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid
CID 54448497
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid?
The IUPAC name of 3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid (CID 139841807) is 3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid.
What is the SMILES notation for 3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid?
The canonical SMILES for 3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)OC(C)OC(C)(C)CC.
What is the InChIKey of 3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid?
The InChIKey is IFOHILOQMUNAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-6-12(4,5)17-9(3)16-11(15)8(2)7-10(13)14/h9H,2,6-7H2,1,3-5H3,(H,13,14).
What are the key properties of 3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid?
3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid is sourced from PubChem (CID 139841807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).