carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid

C7H10O7 — CID 175217874

IUPACcarbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C\C(=O)O.O=C(O)O
InChIInChI=1S/C6H8O4.CH2O3/c1-2-10-6(9)4-3-5(7)8;2-1(3)4/h3-4H,2H2,1H3,(H,7,8);(H2,2,3,4)/b4-3-;
InChIKeyIUFIZIVPVHIKCS-LNKPDPKZSA-N
MW206.15 g/mol
LogP0.41
Rot. Bonds3

About carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid

carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid (PubChem CID 175217874) has the molecular formula C7H10O7 and a molecular weight of 206.15 g/mol. Its IUPAC name is carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Namecarbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
PubChem CID175217874
Molecular FormulaC7H10O7
Molecular Weight206.15 g/mol
Exact Mass206.04
IUPAC Namecarbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C\C(=O)O.O=C(O)O
InChIInChI=1S/C6H8O4.CH2O3/c1-2-10-6(9)4-3-5(7)8;2-1(3)4/h3-4H,2H2,1H3,(H,7,8);(H2,2,3,4)/b4-3-;
InChIKeyIUFIZIVPVHIKCS-LNKPDPKZSA-N
XLogP0.41
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid
CID 5358901
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
CID 87766277
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203

Frequently Asked Questions

What is the IUPAC name of carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid?
The IUPAC name of carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid (CID 175217874) is carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid?
The canonical SMILES for carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid is CCOC(=O)/C=C\C(=O)O.O=C(O)O.
What is the InChIKey of carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid?
The InChIKey is IUFIZIVPVHIKCS-LNKPDPKZSA-N. The full InChI is InChI=1S/C6H8O4.CH2O3/c1-2-10-6(9)4-3-5(7)8;2-1(3)4/h3-4H,2H2,1H3,(H,7,8);(H2,2,3,4)/b4-3-;.
What are the key properties of carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid?
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid has a molecular weight of 206.15 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 175217874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).