(9Z,12Z)-henicosa-9,12-dienedioic acid

C21H36O4 — CID 88967017

IUPAC(9Z,12Z)-henicosa-9,12-dienedioic acid
SMILESO=C(O)CCCCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C21H36O4/c22-20(23)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(24)25/h2-5H,1,6-19H2,(H,22,23)(H,24,25)/b4-2-,5-3-
InChIKeyQWOOHZNVCGUHHK-JVLMNHKTSA-N
MW352.52 g/mol
LogP6.12
Rot. Bonds18

About (9Z,12Z)-henicosa-9,12-dienedioic acid

(9Z,12Z)-henicosa-9,12-dienedioic acid (PubChem CID 88967017) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (9Z,12Z)-henicosa-9,12-dienedioic acid.

Molecular Properties

Compound Name(9Z,12Z)-henicosa-9,12-dienedioic acid
PubChem CID88967017
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(9Z,12Z)-henicosa-9,12-dienedioic acid
SMILESO=C(O)CCCCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C21H36O4/c22-20(23)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(24)25/h2-5H,1,6-19H2,(H,22,23)(H,24,25)/b4-2-,5-3-
InChIKeyQWOOHZNVCGUHHK-JVLMNHKTSA-N
XLogP6.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetradeca-5,8-dienedioic acid
CID 54091580
(4Z)-hexadeca-4,7,10-trienedioic acid
CID 86752598
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
tetradec-6-enedioic acid
CID 151545129
(9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid
CID 87384657
octadeca-3,6,9-trienedioic acid
CID 54105709
(14E,17E)-28-hydroxyoctacosa-14,17-dienoic acid
CID 18981442
octacosa-20,23,26-trienoic acid
CID 169277364
(9Z,12Z,15Z)-18-hydroxyoctadeca-9,12,15-trienoic acid
CID 87227113
henicosa-13,16,19-trienoic acid
CID 169277363

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-henicosa-9,12-dienedioic acid?
The IUPAC name of (9Z,12Z)-henicosa-9,12-dienedioic acid (CID 88967017) is (9Z,12Z)-henicosa-9,12-dienedioic acid.
What is the SMILES notation for (9Z,12Z)-henicosa-9,12-dienedioic acid?
The canonical SMILES for (9Z,12Z)-henicosa-9,12-dienedioic acid is O=C(O)CCCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z,12Z)-henicosa-9,12-dienedioic acid?
The InChIKey is QWOOHZNVCGUHHK-JVLMNHKTSA-N. The full InChI is InChI=1S/C21H36O4/c22-20(23)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(24)25/h2-5H,1,6-19H2,(H,22,23)(H,24,25)/b4-2-,5-3-.
What are the key properties of (9Z,12Z)-henicosa-9,12-dienedioic acid?
(9Z,12Z)-henicosa-9,12-dienedioic acid has a molecular weight of 352.52 g/mol, XLogP of 6.12, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-henicosa-9,12-dienedioic acid is sourced from PubChem (CID 88967017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).