7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid

C20H34O4 — CID 54546160

IUPAC7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid
SMILESCCCCCCCCC1C(=CCCCCCC(=O)O)C(=O)CC1O
InChIInChI=1S/C20H34O4/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/h13,16,18,21H,2-12,14-15H2,1H3,(H,23,24)
InChIKeyZGQZOYNLMFPMRS-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.65
Rot. Bonds13

About 7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid

7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid (PubChem CID 54546160) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid.

Molecular Properties

Compound Name7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid
PubChem CID54546160
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid
SMILESCCCCCCCCC1C(=CCCCCCC(=O)O)C(=O)CC1O
InChIInChI=1S/C20H34O4/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/h13,16,18,21H,2-12,14-15H2,1H3,(H,23,24)
InChIKeyZGQZOYNLMFPMRS-UHFFFAOYSA-N
XLogP4.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 70406047
(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
CID 5283052
(7E)-7-[(2R)-2-[(E)-oct-1-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 10087268
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791574
tetrakis((Z)-octadec-9-enoic acid);titanium
CID 173379495
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid?
The IUPAC name of 7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid (CID 54546160) is 7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid.
What is the SMILES notation for 7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid?
The canonical SMILES for 7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid is CCCCCCCCC1C(=CCCCCCC(=O)O)C(=O)CC1O.
What is the InChIKey of 7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid?
The InChIKey is ZGQZOYNLMFPMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/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/h13,16,18,21H,2-12,14-15H2,1H3,(H,23,24).
What are the key properties of 7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid?
7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid has a molecular weight of 338.49 g/mol, XLogP of 4.65, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxy-2-octyl-5-oxocyclopentylidene)heptanoic acid is sourced from PubChem (CID 54546160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).