butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid

C16H22O12 — CID 88728484

IUPACbutanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid
SMILESO=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.O=C1/C=C\C(=O)OCCO1
InChIInChI=1S/C6H6O4.C6H10O4.C4H6O4/c7-5-1-2-6(8)10-4-3-9-5;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h1-2H,3-4H2;1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8)/b2-1-;;
InChIKeyMRYXJLQMPKXJPA-UAIGNFCESA-N
MW406.34 g/mol
LogP0.29
Rot. Bonds8

About butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid

butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid (PubChem CID 88728484) has the molecular formula C16H22O12 and a molecular weight of 406.34 g/mol. Its IUPAC name is butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid.

Molecular Properties

Compound Namebutanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid
PubChem CID88728484
Molecular FormulaC16H22O12
Molecular Weight406.34 g/mol
Exact Mass406.11
IUPAC Namebutanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid
SMILESO=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.O=C1/C=C\C(=O)OCCO1
InChIInChI=1S/C6H6O4.C6H10O4.C4H6O4/c7-5-1-2-6(8)10-4-3-9-5;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h1-2H,3-4H2;1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8)/b2-1-;;
InChIKeyMRYXJLQMPKXJPA-UAIGNFCESA-N
XLogP0.29
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid?
The IUPAC name of butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid (CID 88728484) is butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid.
What is the SMILES notation for butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid?
The canonical SMILES for butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid is O=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.O=C1/C=C\C(=O)OCCO1.
What is the InChIKey of butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid?
The InChIKey is MRYXJLQMPKXJPA-UAIGNFCESA-N. The full InChI is InChI=1S/C6H6O4.C6H10O4.C4H6O4/c7-5-1-2-6(8)10-4-3-9-5;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h1-2H,3-4H2;1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8)/b2-1-;;.
What are the key properties of butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid?
butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid has a molecular weight of 406.34 g/mol, XLogP of 0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione;hexanedioic acid is sourced from PubChem (CID 88728484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).