7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

C21H34O4 — CID 70607513

IUPAC7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)C=CC1C(C)CC(=O)C1CC=CCCCC(=O)O
InChIInChI=1S/C21H34O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,16-19,22H,3-4,6-7,9-12,15H2,1-2H3,(H,24,25)
InChIKeyHCIXCAGILBLDIH-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.53
Rot. Bonds12

About 7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid

7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70607513) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID70607513
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)C=CC1C(C)CC(=O)C1CC=CCCCC(=O)O
InChIInChI=1S/C21H34O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,16-19,22H,3-4,6-7,9-12,15H2,1-2H3,(H,24,25)
InChIKeyHCIXCAGILBLDIH-UHFFFAOYSA-N
XLogP4.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.53
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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Related Compounds

7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
(Z)-7-[(1R,2R,3R)-2-[(E,4S)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 88769163
(E)-7-[(1R,2R,3R)-2-[(4R)-4-fluoro-3-oxooct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 88769777
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71031886
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 35021868
sodium (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 23667543

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid (CID 70607513) is 7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is CCCCCC(O)C=CC1C(C)CC(=O)C1CC=CCCCC(=O)O.
What is the InChIKey of 7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is HCIXCAGILBLDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,16-19,22H,3-4,6-7,9-12,15H2,1-2H3,(H,24,25).
What are the key properties of 7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid?
7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70607513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).