(E)-but-2-enedioic acid;gold(1+);octadecane

C22H41AuO4 — CID 162691149

IUPAC(E)-but-2-enedioic acid;gold(1+);octadecane
SMILESO=C(O)/C=C\C(=O)O.[Au+].[CH2-]CCCCCCCCCCCCCCCCC
InChIInChI=1S/C18H37.C4H4O4.Au/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;/h1,3-18H2,2H3;1-2H,(H,5,6)(H,7,8);/q-1;;+1/b;2-1-;
InChIKeyCUATZVGNDJISTQ-FJOGWHKWSA-N
MW566.53 g/mol
LogP6.79
Rot. Bonds17

About (E)-but-2-enedioic acid;gold(1+);octadecane

(E)-but-2-enedioic acid;gold(1+);octadecane (PubChem CID 162691149) has the molecular formula C22H41AuO4 and a molecular weight of 566.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;gold(1+);octadecane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;gold(1+);octadecane
PubChem CID162691149
Molecular FormulaC22H41AuO4
Molecular Weight566.53 g/mol
Exact Mass566.27
IUPAC Name(E)-but-2-enedioic acid;gold(1+);octadecane
SMILESO=C(O)/C=C\C(=O)O.[Au+].[CH2-]CCCCCCCCCCCCCCCCC
InChIInChI=1S/C18H37.C4H4O4.Au/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;/h1,3-18H2,2H3;1-2H,(H,5,6)(H,7,8);/q-1;;+1/b;2-1-;
InChIKeyCUATZVGNDJISTQ-FJOGWHKWSA-N
XLogP6.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;undecane
CID 157202832
but-2-enoic acid;tetracosane
CID 159276528
(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
heptadecane
CID 156905849
heptane;iodomanganese(1+)
CID 12512202
methanol;octadecane;titanium
CID 87743640
acetate;pentadecane;titanium(2+)
CID 175720052
sodium;dodecane;propanedioic acid
CID 174969045
cerium;dodecane
CID 154114371

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;gold(1+);octadecane?
The IUPAC name of (E)-but-2-enedioic acid;gold(1+);octadecane (CID 162691149) is (E)-but-2-enedioic acid;gold(1+);octadecane.
What is the SMILES notation for (E)-but-2-enedioic acid;gold(1+);octadecane?
The canonical SMILES for (E)-but-2-enedioic acid;gold(1+);octadecane is O=C(O)/C=C\C(=O)O.[Au+].[CH2-]CCCCCCCCCCCCCCCCC.
What is the InChIKey of (E)-but-2-enedioic acid;gold(1+);octadecane?
The InChIKey is CUATZVGNDJISTQ-FJOGWHKWSA-N. The full InChI is InChI=1S/C18H37.C4H4O4.Au/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;/h1,3-18H2,2H3;1-2H,(H,5,6)(H,7,8);/q-1;;+1/b;2-1-;.
What are the key properties of (E)-but-2-enedioic acid;gold(1+);octadecane?
(E)-but-2-enedioic acid;gold(1+);octadecane has a molecular weight of 566.53 g/mol, XLogP of 6.79, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;gold(1+);octadecane is sourced from PubChem (CID 162691149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).