(E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid

C22H36O6 — CID 6455715

IUPAC(E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H32O2.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-3(6)1-2-4(7)8/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-2H,(H,5,6)(H,7,8)/b7-6-,10-9-;2-1+
InChIKeyHYZXPRRHBQXSCM-SUSXBYIYSA-N
MW396.52 g/mol
LogP5.60
Rot. Bonds16

About (E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid

(E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 6455715) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid
PubChem CID6455715
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name(E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H32O2.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-3(6)1-2-4(7)8/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-2H,(H,5,6)(H,7,8)/b7-6-,10-9-;2-1+
InChIKeyHYZXPRRHBQXSCM-SUSXBYIYSA-N
XLogP5.60
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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;(9Z,12Z)-octadeca-9,12-dienoic acid?
The IUPAC name of (E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid (CID 6455715) is (E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid?
The canonical SMILES for (E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid?
The InChIKey is HYZXPRRHBQXSCM-SUSXBYIYSA-N. The full InChI is InChI=1S/C18H32O2.C4H4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-3(6)1-2-4(7)8/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-2H,(H,5,6)(H,7,8)/b7-6-,10-9-;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid?
(E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 396.52 g/mol, XLogP of 5.60, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 6455715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).