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

C21H32O4 — CID 57106009

IUPAC2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCC(C)CCCC1=CCC(=O)[C@@H]1CCC=C=CC(O)C(=O)O
InChIInChI=1S/C21H32O4/c1-3-4-9-16(2)10-8-11-17-14-15-19(22)18(17)12-6-5-7-13-20(23)21(24)25/h5,13-14,16,18,20,23H,3-4,6,8-12,15H2,1-2H3,(H,24,25)/t7?,16?,18-,20?/m1/s1
InChIKeyPPBXKSDFVVOEMI-NYGQMCGPSA-N
MW348.48 g/mol
LogP4.44
Rot. Bonds12

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

2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 57106009) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID57106009
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCC(C)CCCC1=CCC(=O)[C@@H]1CCC=C=CC(O)C(=O)O
InChIInChI=1S/C21H32O4/c1-3-4-9-16(2)10-8-11-17-14-15-19(22)18(17)12-6-5-7-13-20(23)21(24)25/h5,13-14,16,18,20,23H,3-4,6,8-12,15H2,1-2H3,(H,24,25)/t7?,16?,18-,20?/m1/s1
InChIKeyPPBXKSDFVVOEMI-NYGQMCGPSA-N
XLogP4.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 57106009) is 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCC(C)CCCC1=CCC(=O)[C@@H]1CCC=C=CC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is PPBXKSDFVVOEMI-NYGQMCGPSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-4-9-16(2)10-8-11-17-14-15-19(22)18(17)12-6-5-7-13-20(23)21(24)25/h5,13-14,16,18,20,23H,3-4,6,8-12,15H2,1-2H3,(H,24,25)/t7?,16?,18-,20?/m1/s1.
What are the key properties of 2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 348.48 g/mol, XLogP of 4.44, 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-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 57106009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).