2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid

C20H30O4 — CID 57159358

IUPAC2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCCCCCC1=CCC(=O)[C@@H]1CCC=C=CC(O)C(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-8-11-16-14-15-18(21)17(16)12-9-7-10-13-19(22)20(23)24/h7,13-14,17,19,22H,2-6,8-9,11-12,15H2,1H3,(H,23,24)/t10?,17-,19?/m1/s1
InChIKeyBWFPKQUMEBPBRE-DBDDDYTGSA-N
MW334.46 g/mol
LogP4.19
Rot. Bonds12

About 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid

2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 57159358) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID57159358
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCCCCCC1=CCC(=O)[C@@H]1CCC=C=CC(O)C(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-8-11-16-14-15-18(21)17(16)12-9-7-10-13-19(22)20(23)24/h7,13-14,17,19,22H,2-6,8-9,11-12,15H2,1H3,(H,23,24)/t10?,17-,19?/m1/s1
InChIKeyBWFPKQUMEBPBRE-DBDDDYTGSA-N
XLogP4.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.19
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 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 57159358) is 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCCCCCC1=CCC(=O)[C@@H]1CCC=C=CC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is BWFPKQUMEBPBRE-DBDDDYTGSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-8-11-16-14-15-18(21)17(16)12-9-7-10-13-19(22)20(23)24/h7,13-14,17,19,22H,2-6,8-9,11-12,15H2,1H3,(H,23,24)/t10?,17-,19?/m1/s1.
What are the key properties of 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 57159358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).