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

7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 138525838
6-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoic acid
CID 131751254
7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid
CID 90659869
7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 162850017
7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 5280714
11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid
CID 15165647
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanoic acid
CID 67575682
8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
CID 157010136
6-cyclopenta-2,4-dien-1-ylhexanoic acid
CID 12645352
8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid
CID 57027283
7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 57010404

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).