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

C20H30O4 — CID 18636536

IUPAC7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCCC(O)CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,8,13,17-18,21H,2-3,6-7,9-12,14-15H2,1H3,(H,23,24)/t5?,17?,18-/m1/s1
InChIKeyKNHFTMKQZPLRHQ-ITVJEQDXSA-N
MW334.46 g/mol
LogP4.19
Rot. Bonds12

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

7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636536) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID18636536
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCCC(O)CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,8,13,17-18,21H,2-3,6-7,9-12,14-15H2,1H3,(H,23,24)/t5?,17?,18-/m1/s1
InChIKeyKNHFTMKQZPLRHQ-ITVJEQDXSA-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 7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636536) is 7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCCC(O)CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O.
What is the InChIKey of 7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is KNHFTMKQZPLRHQ-ITVJEQDXSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,8,13,17-18,21H,2-3,6-7,9-12,14-15H2,1H3,(H,23,24)/t5?,17?,18-/m1/s1.
What are the key properties of 7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
7-[(1R)-2-(3-hydroxyoctyl)-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 7-[(1R)-2-(3-hydroxyoctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).