(E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid

C14H12O12 — CID 159701599

IUPAC(E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid
SMILESCC#CC(C(=O)O)C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)C#CC(=O)O
InChIInChI=1S/C6H6O4.C4H4O4.C4H2O4/c1-2-3-4(5(7)8)6(9)10;2*5-3(6)1-2-4(7)8/h4H,1H3,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8);(H,5,6)(H,7,8)/b;2-1+;
InChIKeyIGICLLHDIOVPLV-JITBQSAISA-N
MW372.24 g/mol
LogP-1.33
Rot. Bonds4

About (E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid

(E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid (PubChem CID 159701599) has the molecular formula C14H12O12 and a molecular weight of 372.24 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid
PubChem CID159701599
Molecular FormulaC14H12O12
Molecular Weight372.24 g/mol
Exact Mass372.03
IUPAC Name(E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid
SMILESCC#CC(C(=O)O)C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)C#CC(=O)O
InChIInChI=1S/C6H6O4.C4H4O4.C4H2O4/c1-2-3-4(5(7)8)6(9)10;2*5-3(6)1-2-4(7)8/h4H,1H3,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8);(H,5,6)(H,7,8)/b;2-1+;
InChIKeyIGICLLHDIOVPLV-JITBQSAISA-N
XLogP-1.33
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.24
LogP ≤ 5-1.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid
CID 88248462
(Z)-but-2-enedioic acid;2-methylidenepropanedioic acid
CID 88760518
(Z)-2-methylbut-2-enedioic acid;2-methylpropanedioic acid
CID 118239195
2-Methylbut-2-enedioic acid;2-methylpropanedioic acid
CID 158468998
2-Ethylidenepropanedioic acid;prop-2-enoic acid
CID 159379532
(Z)-but-2-enedioic acid;propanedioic acid;propanoic acid
CID 162035995
Ethene-1,1,2-tricarboxylic acid;prop-2-enoic acid
CID 162088172
(E)-but-2-enedioic acid;ethene-1,1,2-tricarboxylic acid
CID 162311022
2-Methylbut-2-enedioic acid;2-methylidenepropanedioic acid
CID 173290826
But-2-enedioic acid;2-methylidenepropanedioic acid
CID 173436126
But-2-enoic acid;2-methylidenepropanedioic acid
CID 174602577
(E)-but-2-enoic acid;2-methylpropanedioic acid
CID 174943861

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid?
The IUPAC name of (E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid (CID 159701599) is (E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid?
The canonical SMILES for (E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid is CC#CC(C(=O)O)C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)C#CC(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid?
The InChIKey is IGICLLHDIOVPLV-JITBQSAISA-N. The full InChI is InChI=1S/C6H6O4.C4H4O4.C4H2O4/c1-2-3-4(5(7)8)6(9)10;2*5-3(6)1-2-4(7)8/h4H,1H3,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8);(H,5,6)(H,7,8)/b;2-1+;.
What are the key properties of (E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid?
(E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid has a molecular weight of 372.24 g/mol, XLogP of -1.33, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid is sourced from PubChem (CID 159701599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).