docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid

C28H50O6 — CID 174871990

IUPACdocosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O4.C6H8O2/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26;1-2-3-4-5-6(7)8/h1-20H2,(H,23,24)(H,25,26);2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeySNGOHZFDEFATBY-PLKIVWSFSA-N
MW482.70 g/mol
LogP8.16
Rot. Bonds23

About docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid

docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid (PubChem CID 174871990) has the molecular formula C28H50O6 and a molecular weight of 482.70 g/mol. Its IUPAC name is docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid.

Molecular Properties

Compound Namedocosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid
PubChem CID174871990
Molecular FormulaC28H50O6
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Namedocosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O4.C6H8O2/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26;1-2-3-4-5-6(7)8/h1-20H2,(H,23,24)(H,25,26);2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeySNGOHZFDEFATBY-PLKIVWSFSA-N
XLogP8.16
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
hexa-2,4-dienoic acid;sulfane
CID 173071228
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
(2E,4E)-undeca-2,4-dienedioic acid
CID 87404972
trideca-9,11-dienoic acid
CID 56613919
(2E,4E)-nonadeca-2,4-dienedioic acid
CID 87405159
(12Z,14Z)-hexadeca-12,14-dienoic acid
CID 118342328
calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
CID 173392537
strontium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173012904

Frequently Asked Questions

What is the IUPAC name of docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid?
The IUPAC name of docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid (CID 174871990) is docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid.
What is the SMILES notation for docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid?
The canonical SMILES for docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid is C/C=C/C=C/C(=O)O.O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid?
The InChIKey is SNGOHZFDEFATBY-PLKIVWSFSA-N. The full InChI is InChI=1S/C22H42O4.C6H8O2/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26;1-2-3-4-5-6(7)8/h1-20H2,(H,23,24)(H,25,26);2-5H,1H3,(H,7,8)/b;3-2+,5-4+.
What are the key properties of docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid?
docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid has a molecular weight of 482.70 g/mol, XLogP of 8.16, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosanedioic acid;(2E,4E)-hexa-2,4-dienoic acid is sourced from PubChem (CID 174871990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).