7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid

C20H30O4 — CID 44726394

IUPAC7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid
SMILESCCCCCCC#CC1=C(CCCCCCC(=O)O)C(O)CC1=O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h19,22H,2-8,10-11,13-15H2,1H3,(H,23,24)
InChIKeySPOOEHZDUKAIMI-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.02
Rot. Bonds11

About 7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid

7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid (PubChem CID 44726394) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid
PubChem CID44726394
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid
SMILESCCCCCCC#CC1=C(CCCCCCC(=O)O)C(O)CC1=O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h19,22H,2-8,10-11,13-15H2,1H3,(H,23,24)
InChIKeySPOOEHZDUKAIMI-UHFFFAOYSA-N
XLogP4.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid?
The IUPAC name of 7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid (CID 44726394) is 7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid.
What is the SMILES notation for 7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid?
The canonical SMILES for 7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid is CCCCCCC#CC1=C(CCCCCCC(=O)O)C(O)CC1=O.
What is the InChIKey of 7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid?
The InChIKey is SPOOEHZDUKAIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h19,22H,2-8,10-11,13-15H2,1H3,(H,23,24).
What are the key properties of 7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid?
7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-hydroxy-2-oct-1-ynyl-3-oxocyclopenten-1-yl)heptanoic acid is sourced from PubChem (CID 44726394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).