octadeca-3,6,9-trienedioic acid

C18H28O4 — CID 54105709

IUPACoctadeca-3,6,9-trienedioic acid
SMILESO=C(O)CC=CCC=CCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H28O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7,11,13H,3-4,6,8-10,12,14-16H2,(H,19,20)(H,21,22)
InChIKeyNDPLLWPCJQREDZ-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.73
Rot. Bonds14

About octadeca-3,6,9-trienedioic acid

octadeca-3,6,9-trienedioic acid (PubChem CID 54105709) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is octadeca-3,6,9-trienedioic acid.

Molecular Properties

Compound Nameoctadeca-3,6,9-trienedioic acid
PubChem CID54105709
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Nameoctadeca-3,6,9-trienedioic acid
SMILESO=C(O)CC=CCC=CCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H28O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7,11,13H,3-4,6,8-10,12,14-16H2,(H,19,20)(H,21,22)
InChIKeyNDPLLWPCJQREDZ-UHFFFAOYSA-N
XLogP4.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.73
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

(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
tetradeca-5,8-dienedioic acid
CID 54091580
(4Z)-hexadeca-4,7,10-trienedioic acid
CID 86752598
oct-3-enedioic acid
CID 162155605
(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
(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

Frequently Asked Questions

What is the IUPAC name of octadeca-3,6,9-trienedioic acid?
The IUPAC name of octadeca-3,6,9-trienedioic acid (CID 54105709) is octadeca-3,6,9-trienedioic acid.
What is the SMILES notation for octadeca-3,6,9-trienedioic acid?
The canonical SMILES for octadeca-3,6,9-trienedioic acid is O=C(O)CC=CCC=CCC=CCCCCCCCC(=O)O.
What is the InChIKey of octadeca-3,6,9-trienedioic acid?
The InChIKey is NDPLLWPCJQREDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,5,7,11,13H,3-4,6,8-10,12,14-16H2,(H,19,20)(H,21,22).
What are the key properties of octadeca-3,6,9-trienedioic acid?
octadeca-3,6,9-trienedioic acid has a molecular weight of 308.42 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-3,6,9-trienedioic acid is sourced from PubChem (CID 54105709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).