8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid

C18H28O4 — CID 24978539

IUPAC8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid
SMILESCCC(O)/C=C/C1C=CC(=O)C1CCCCCCCC(=O)O
InChIInChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+
InChIKeyOXXJZDJLYSMGIQ-ZRDIBKRKSA-N
MW308.42 g/mol
LogP3.50
Rot. Bonds11

About 8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid

8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid (PubChem CID 24978539) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid.

Molecular Properties

Compound Name8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid
PubChem CID24978539
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid
SMILESCCC(O)/C=C/C1C=CC(=O)C1CCCCCCCC(=O)O
InChIInChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+
InChIKeyOXXJZDJLYSMGIQ-ZRDIBKRKSA-N
XLogP3.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid?
The IUPAC name of 8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid (CID 24978539) is 8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid.
What is the SMILES notation for 8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid?
The canonical SMILES for 8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid is CCC(O)/C=C/C1C=CC(=O)C1CCCCCCCC(=O)O.
What is the InChIKey of 8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid?
The InChIKey is OXXJZDJLYSMGIQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+.
What are the key properties of 8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid?
8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid has a molecular weight of 308.42 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]octanoic acid is sourced from PubChem (CID 24978539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).