diethyl (E)-(1,2,3,4-13C4)but-2-enedioate

C8H12O4 — CID 11298268

IUPACdiethyl (E)-(1,2,3,4-13C4)but-2-enedioate
SMILESCCO[13C](=O)/[13CH]=[13CH]/[13C](=O)OCC
InChIInChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+/i5+1,6+1,7+1,8+1
InChIKeyIEPRKVQEAMIZSS-OXVRTXEASA-N
MW176.15 g/mol
LogP0.67
Rot. Bonds4

About diethyl (E)-(1,2,3,4-13C4)but-2-enedioate

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate (PubChem CID 11298268) has the molecular formula C8H12O4 and a molecular weight of 176.15 g/mol. Its IUPAC name is diethyl (E)-(1,2,3,4-13C4)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-(1,2,3,4-13C4)but-2-enedioate
PubChem CID11298268
Molecular FormulaC8H12O4
Molecular Weight176.15 g/mol
Exact Mass176.09
IUPAC Namediethyl (E)-(1,2,3,4-13C4)but-2-enedioate
SMILESCCO[13C](=O)/[13CH]=[13CH]/[13C](=O)OCC
InChIInChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+/i5+1,6+1,7+1,8+1
InChIKeyIEPRKVQEAMIZSS-OXVRTXEASA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
1-O-ethyl 4-O-ethyl (E)-but-2-enedioate
CID 123552962
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
CID 87309385
CID 87309385
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
ethyl (Z)-4-oxohex-2-enoate
CID 10725597

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-(1,2,3,4-13C4)but-2-enedioate?
The IUPAC name of diethyl (E)-(1,2,3,4-13C4)but-2-enedioate (CID 11298268) is diethyl (E)-(1,2,3,4-13C4)but-2-enedioate.
What is the SMILES notation for diethyl (E)-(1,2,3,4-13C4)but-2-enedioate?
The canonical SMILES for diethyl (E)-(1,2,3,4-13C4)but-2-enedioate is CCO[13C](=O)/[13CH]=[13CH]/[13C](=O)OCC.
What is the InChIKey of diethyl (E)-(1,2,3,4-13C4)but-2-enedioate?
The InChIKey is IEPRKVQEAMIZSS-OXVRTXEASA-N. The full InChI is InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+/i5+1,6+1,7+1,8+1.
What are the key properties of diethyl (E)-(1,2,3,4-13C4)but-2-enedioate?
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate has a molecular weight of 176.15 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-(1,2,3,4-13C4)but-2-enedioate is sourced from PubChem (CID 11298268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).