(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid

C10H14O6 — CID 150493944

IUPAC(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)CC(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H14O6/c1-3-15-10(14)6-7(2)16-9(13)5-4-8(11)12/h4-5,7H,3,6H2,1-2H3,(H,11,12)/b5-4+
InChIKeyHWJNDPZWZVYVRI-SNAWJCMRSA-N
MW230.22 g/mol
LogP0.51
Rot. Bonds6

About (E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid

(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid (PubChem CID 150493944) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is (E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
PubChem CID150493944
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)CC(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H14O6/c1-3-15-10(14)6-7(2)16-9(13)5-4-8(11)12/h4-5,7H,3,6H2,1-2H3,(H,11,12)/b5-4+
InChIKeyHWJNDPZWZVYVRI-SNAWJCMRSA-N
XLogP0.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
CID 87309385
CID 87309385
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 173060175
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634
ethyl 3-carbamoyloxybutanoate
CID 88785770
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid (CID 150493944) is (E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid is CCOC(=O)CC(C)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid?
The InChIKey is HWJNDPZWZVYVRI-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-15-10(14)6-7(2)16-9(13)5-4-8(11)12/h4-5,7H,3,6H2,1-2H3,(H,11,12)/b5-4+.
What are the key properties of (E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid?
(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid has a molecular weight of 230.22 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 150493944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).