8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid

C14H22O4 — CID 57140099

IUPAC8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid
SMILESO=C(O)CCCCCCCC1C(=O)C=CC1CO
InChIInChI=1S/C14H22O4/c15-10-11-8-9-13(16)12(11)6-4-2-1-3-5-7-14(17)18/h8-9,11-12,15H,1-7,10H2,(H,17,18)
InChIKeyBYJPRNOENSFWIN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.17
Rot. Bonds9

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

8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid (PubChem CID 57140099) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid.

Molecular Properties

Compound Name8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid
PubChem CID57140099
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid
SMILESO=C(O)CCCCCCCC1C(=O)C=CC1CO
InChIInChI=1S/C14H22O4/c15-10-11-8-9-13(16)12(11)6-4-2-1-3-5-7-14(17)18/h8-9,11-12,15H,1-7,10H2,(H,17,18)
InChIKeyBYJPRNOENSFWIN-UHFFFAOYSA-N
XLogP2.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pga1
CID 5281912
(11alpha,13E)-11-Hydroxy-9,15-dioxoprost-13-en-1-oic acid
CID 5280710
12-Oxo-phytodienoic acid
CID 5280411
Pgam
CID 5283042
delta12-PGJ2
CID 5280885
15-Keto-PGE2
CID 5280719
8-iso-PGA1
CID 6473771
9s,13r-12-Oxophytodienoic Acid
CID 14037063
12-Hydroxyjasmonic acid
CID 5497122
12-Oxophytodienoic acid
CID 10334541
12-Oxo-2,3-dinor-10,15-phytodienoic acid
CID 131751254
(+)-Tuberonic acid
CID 6443968

Frequently Asked Questions

What is the IUPAC name of 8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid?
The IUPAC name of 8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid (CID 57140099) is 8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid.
What is the SMILES notation for 8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid?
The canonical SMILES for 8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid is O=C(O)CCCCCCCC1C(=O)C=CC1CO.
What is the InChIKey of 8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid?
The InChIKey is BYJPRNOENSFWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c15-10-11-8-9-13(16)12(11)6-4-2-1-3-5-7-14(17)18/h8-9,11-12,15H,1-7,10H2,(H,17,18).
What are the key properties of 8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid?
8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid is sourced from PubChem (CID 57140099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).