6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid

C18H29IO4 — CID 15984029

IUPAC6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid
SMILESCCCCCCC[C@H]1C(=O)C=C(I)[C@@H]1OCCCCCC(=O)O
InChIInChI=1S/C18H29IO4/c1-2-3-4-5-7-10-14-16(20)13-15(19)18(14)23-12-9-6-8-11-17(21)22/h13-14,18H,2-12H2,1H3,(H,21,22)/t14-,18+/m0/s1
InChIKeyAEIHLYLFNBJVQX-KBXCAEBGSA-N
MW436.33 g/mol
LogP4.89
Rot. Bonds13

About 6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid

6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid (PubChem CID 15984029) has the molecular formula C18H29IO4 and a molecular weight of 436.33 g/mol. Its IUPAC name is 6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid
PubChem CID15984029
Molecular FormulaC18H29IO4
Molecular Weight436.33 g/mol
Exact Mass436.11
IUPAC Name6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid
SMILESCCCCCCC[C@H]1C(=O)C=C(I)[C@@H]1OCCCCCC(=O)O
InChIInChI=1S/C18H29IO4/c1-2-3-4-5-7-10-14-16(20)13-15(19)18(14)23-12-9-6-8-11-17(21)22/h13-14,18H,2-12H2,1H3,(H,21,22)/t14-,18+/m0/s1
InChIKeyAEIHLYLFNBJVQX-KBXCAEBGSA-N
XLogP4.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid?
The IUPAC name of 6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid (CID 15984029) is 6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid?
The canonical SMILES for 6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid is CCCCCCC[C@H]1C(=O)C=C(I)[C@@H]1OCCCCCC(=O)O.
What is the InChIKey of 6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid?
The InChIKey is AEIHLYLFNBJVQX-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H29IO4/c1-2-3-4-5-7-10-14-16(20)13-15(19)18(14)23-12-9-6-8-11-17(21)22/h13-14,18H,2-12H2,1H3,(H,21,22)/t14-,18+/m0/s1.
What are the key properties of 6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid?
6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid has a molecular weight of 436.33 g/mol, XLogP of 4.89, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid is sourced from PubChem (CID 15984029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).