(E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione

C12H14O8 — CID 160811624

IUPAC(E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione
SMILESO=C(O)/C=C/C(=O)O.O=C1/C=C\C(=O)OCCCCO1
InChIInChI=1S/C8H10O4.C4H4O4/c9-7-3-4-8(10)12-6-2-1-5-11-7;5-3(6)1-2-4(7)8/h3-4H,1-2,5-6H2;1-2H,(H,5,6)(H,7,8)/b4-3-;2-1+
InChIKeySEJGTYWNDBTOJK-WSIDDKTASA-N
MW286.24 g/mol
LogP0.13
Rot. Bonds2

About (E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione

(E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione (PubChem CID 160811624) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione
PubChem CID160811624
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Name(E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione
SMILESO=C(O)/C=C/C(=O)O.O=C1/C=C\C(=O)OCCCCO1
InChIInChI=1S/C8H10O4.C4H4O4/c9-7-3-4-8(10)12-6-2-1-5-11-7;5-3(6)1-2-4(7)8/h3-4H,1-2,5-6H2;1-2H,(H,5,6)(H,7,8)/b4-3-;2-1+
InChIKeySEJGTYWNDBTOJK-WSIDDKTASA-N
XLogP0.13
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione?
The IUPAC name of (E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione (CID 160811624) is (E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione.
What is the SMILES notation for (E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione?
The canonical SMILES for (E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione is O=C(O)/C=C/C(=O)O.O=C1/C=C\C(=O)OCCCCO1.
What is the InChIKey of (E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione?
The InChIKey is SEJGTYWNDBTOJK-WSIDDKTASA-N. The full InChI is InChI=1S/C8H10O4.C4H4O4/c9-7-3-4-8(10)12-6-2-1-5-11-7;5-3(6)1-2-4(7)8/h3-4H,1-2,5-6H2;1-2H,(H,5,6)(H,7,8)/b4-3-;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione?
(E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione has a molecular weight of 286.24 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(8Z)-2,3,4,5-tetrahydro-1,6-dioxecine-7,10-dione is sourced from PubChem (CID 160811624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).