(E)-(2,3-14C2)but-2-enedioic acid

C4H4O4 — CID 90473362

IUPAC(E)-(2,3-14C2)but-2-enedioic acid
SMILESO=C(O)/[14CH]=[14CH]/C(=O)O
InChIInChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/i1+2,2+2
InChIKeyVZCYOOQTPOCHFL-VKBNIKSBSA-N
MW120.06 g/mol
LogP-0.29
Rot. Bonds2

About (E)-(2,3-14C2)but-2-enedioic acid

(E)-(2,3-14C2)but-2-enedioic acid (PubChem CID 90473362) has the molecular formula C4H4O4 and a molecular weight of 120.06 g/mol. Its IUPAC name is (E)-(2,3-14C2)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-(2,3-14C2)but-2-enedioic acid
PubChem CID90473362
Molecular FormulaC4H4O4
Molecular Weight120.06 g/mol
Exact Mass120.02
IUPAC Name(E)-(2,3-14C2)but-2-enedioic acid
SMILESO=C(O)/[14CH]=[14CH]/C(=O)O
InChIInChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/i1+2,2+2
InChIKeyVZCYOOQTPOCHFL-VKBNIKSBSA-N
XLogP-0.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.06
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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calcium;chloro hydrogen carbonate;hydride
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acetylene;carbonobromidic acid
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Frequently Asked Questions

What is the IUPAC name of (E)-(2,3-14C2)but-2-enedioic acid?
The IUPAC name of (E)-(2,3-14C2)but-2-enedioic acid (CID 90473362) is (E)-(2,3-14C2)but-2-enedioic acid.
What is the SMILES notation for (E)-(2,3-14C2)but-2-enedioic acid?
The canonical SMILES for (E)-(2,3-14C2)but-2-enedioic acid is O=C(O)/[14CH]=[14CH]/C(=O)O.
What is the InChIKey of (E)-(2,3-14C2)but-2-enedioic acid?
The InChIKey is VZCYOOQTPOCHFL-VKBNIKSBSA-N. The full InChI is InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/i1+2,2+2.
What are the key properties of (E)-(2,3-14C2)but-2-enedioic acid?
(E)-(2,3-14C2)but-2-enedioic acid has a molecular weight of 120.06 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(2,3-14C2)but-2-enedioic acid is sourced from PubChem (CID 90473362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).