butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid

C18H24O16 — CID 172744714

IUPACbutanedioic acid;bis(but-2-enedioic acid);hexanedioic acid
SMILESO=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C4H6O4.2C4H4O4/c7-5(8)3-1-2-4-6(9)10;3*5-3(6)1-2-4(7)8/h1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8);2*1-2H,(H,5,6)(H,7,8)
InChIKeyJOKIYXCZIBGDJH-UHFFFAOYSA-N
MW496.37 g/mol
LogP0.08
Rot. Bonds12

About butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid

butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid (PubChem CID 172744714) has the molecular formula C18H24O16 and a molecular weight of 496.37 g/mol. Its IUPAC name is butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid.

Molecular Properties

Compound Namebutanedioic acid;bis(but-2-enedioic acid);hexanedioic acid
PubChem CID172744714
Molecular FormulaC18H24O16
Molecular Weight496.37 g/mol
Exact Mass496.11
IUPAC Namebutanedioic acid;bis(but-2-enedioic acid);hexanedioic acid
SMILESO=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C4H6O4.2C4H4O4/c7-5(8)3-1-2-4-6(9)10;3*5-3(6)1-2-4(7)8/h1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8);2*1-2H,(H,5,6)(H,7,8)
InChIKeyJOKIYXCZIBGDJH-UHFFFAOYSA-N
XLogP0.08
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.37
LogP ≤ 50.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;hexanedioic acid
CID 87949231
barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride
CID 175564709
acetic acid;butanedioic acid;(E)-but-2-enedioic acid
CID 158453165
(Z)-but-2-enedioic acid;ethene;hexanedioic acid;prop-1-ene
CID 173439655
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
butanedioic acid;decanedioic acid;hexanedioic acid
CID 137367158
(Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid
CID 174787525
potassium;(E)-but-2-enedioic acid;hydride;octadecanoic acid
CID 174787387

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid?
The IUPAC name of butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid (CID 172744714) is butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid.
What is the SMILES notation for butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid?
The canonical SMILES for butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid is O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid?
The InChIKey is JOKIYXCZIBGDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C4H6O4.2C4H4O4/c7-5(8)3-1-2-4-6(9)10;3*5-3(6)1-2-4(7)8/h1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8);2*1-2H,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid?
butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid has a molecular weight of 496.37 g/mol, XLogP of 0.08, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid is sourced from PubChem (CID 172744714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).