(E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid

C14H16O8 — CID 18539493

IUPAC(E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid
SMILESC=C(C)C(=O)OC(C)(OC(=O)/C=C/C(=O)O)OC(=O)C(=C)C
InChIInChI=1S/C14H16O8/c1-8(2)12(18)21-14(5,22-13(19)9(3)4)20-11(17)7-6-10(15)16/h6-7H,1,3H2,2,4-5H3,(H,15,16)/b7-6+
InChIKeySPWCJOUHYSIGNW-VOTSOKGWSA-N
MW312.27 g/mol
LogP1.08
Rot. Bonds7

About (E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid

(E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid (PubChem CID 18539493) has the molecular formula C14H16O8 and a molecular weight of 312.27 g/mol. Its IUPAC name is (E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid
PubChem CID18539493
Molecular FormulaC14H16O8
Molecular Weight312.27 g/mol
Exact Mass312.08
IUPAC Name(E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid
SMILESC=C(C)C(=O)OC(C)(OC(=O)/C=C/C(=O)O)OC(=O)C(=C)C
InChIInChI=1S/C14H16O8/c1-8(2)12(18)21-14(5,22-13(19)9(3)4)20-11(17)7-6-10(15)16/h6-7H,1,3H2,2,4-5H3,(H,15,16)/b7-6+
InChIKeySPWCJOUHYSIGNW-VOTSOKGWSA-N
XLogP1.08
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-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

(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid
CID 18539506
(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
2-[1,1-di(prop-2-enoyloxy)ethoxy]-2-oxoacetic acid
CID 18539525
bis(1,1-dimethoxyethyl) (Z)-but-2-enedioate
CID 87306237
(E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565501
(Z)-4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]-4-oxobut-2-enoic acid
CID 87307378
(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 135378820
[2-methyl-3,3-bis(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 142750800
2-[2-(2-methylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 2-methylprop-2-enoate
CID 150274011

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid (CID 18539493) is (E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid is C=C(C)C(=O)OC(C)(OC(=O)/C=C/C(=O)O)OC(=O)C(=C)C.
What is the InChIKey of (E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid?
The InChIKey is SPWCJOUHYSIGNW-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16O8/c1-8(2)12(18)21-14(5,22-13(19)9(3)4)20-11(17)7-6-10(15)16/h6-7H,1,3H2,2,4-5H3,(H,15,16)/b7-6+.
What are the key properties of (E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid?
(E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid has a molecular weight of 312.27 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18539493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).