6-iodo-5-oxoicosa-3,6-dienoic acid

C20H33IO3 — CID 90768671

IUPAC6-iodo-5-oxoicosa-3,6-dienoic acid
SMILESCCCCCCCCCCCCCC=C(I)C(=O)C=CCC(=O)O
InChIInChI=1S/C20H33IO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h14-16H,2-13,17H2,1H3,(H,23,24)
InChIKeyCJQOVULLPGDTEP-UHFFFAOYSA-N
MW448.39 g/mol
LogP6.61
Rot. Bonds16

About 6-iodo-5-oxoicosa-3,6-dienoic acid

6-iodo-5-oxoicosa-3,6-dienoic acid (PubChem CID 90768671) has the molecular formula C20H33IO3 and a molecular weight of 448.39 g/mol. Its IUPAC name is 6-iodo-5-oxoicosa-3,6-dienoic acid.

Molecular Properties

Compound Name6-iodo-5-oxoicosa-3,6-dienoic acid
PubChem CID90768671
Molecular FormulaC20H33IO3
Molecular Weight448.39 g/mol
Exact Mass448.15
IUPAC Name6-iodo-5-oxoicosa-3,6-dienoic acid
SMILESCCCCCCCCCCCCCC=C(I)C(=O)C=CCC(=O)O
InChIInChI=1S/C20H33IO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h14-16H,2-13,17H2,1H3,(H,23,24)
InChIKeyCJQOVULLPGDTEP-UHFFFAOYSA-N
XLogP6.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octadeca-3,5-dienoic acid
CID 54573818
pentadeca-3,5-dienoic acid
CID 91404982
(3E,6E,14E)-icosa-3,6,14-trienoic acid
CID 166679745
(3Z,6Z)-hexadeca-3,6-dienoic acid
CID 87941729
(3E,11E,14E)-icosa-3,11,14-trienoic acid
CID 23220132
1,1-diiodonon-1-ene
CID 141002826
2-oxododec-3-enoic acid
CID 150255849
2-nonadecylidenepropanedioic acid
CID 19832661
potassium (E)-18-hydroxy-18-oxooctadec-9-en-9-olate
CID 101326142
2-hexylidenepropanedioic acid
CID 21274064
CID 87060061
CID 87060061
carbonic acid;(Z)-octadec-9-ene
CID 87599003

Frequently Asked Questions

What is the IUPAC name of 6-iodo-5-oxoicosa-3,6-dienoic acid?
The IUPAC name of 6-iodo-5-oxoicosa-3,6-dienoic acid (CID 90768671) is 6-iodo-5-oxoicosa-3,6-dienoic acid.
What is the SMILES notation for 6-iodo-5-oxoicosa-3,6-dienoic acid?
The canonical SMILES for 6-iodo-5-oxoicosa-3,6-dienoic acid is CCCCCCCCCCCCCC=C(I)C(=O)C=CCC(=O)O.
What is the InChIKey of 6-iodo-5-oxoicosa-3,6-dienoic acid?
The InChIKey is CJQOVULLPGDTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33IO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h14-16H,2-13,17H2,1H3,(H,23,24).
What are the key properties of 6-iodo-5-oxoicosa-3,6-dienoic acid?
6-iodo-5-oxoicosa-3,6-dienoic acid has a molecular weight of 448.39 g/mol, XLogP of 6.61, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-5-oxoicosa-3,6-dienoic acid is sourced from PubChem (CID 90768671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).