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

C24H38O4 — CID 57221995

IUPAC7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid
SMILESCCCCCCCCCCCCC1=CCC(=O)[C@@H]1CCC=C=CC(O)C(=O)O
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-19-22(25)21(20)16-13-11-14-17-23(26)24(27)28/h11,17-18,21,23,26H,2-10,12-13,15-16,19H2,1H3,(H,27,28)/t14?,21-,23?/m1/s1
InChIKeyOTVYBNHXFQWZBV-GPVKKSAQSA-N
MW390.56 g/mol
LogP5.75
Rot. Bonds16

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

7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid (PubChem CID 57221995) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid
PubChem CID57221995
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid
SMILESCCCCCCCCCCCCC1=CCC(=O)[C@@H]1CCC=C=CC(O)C(=O)O
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-19-22(25)21(20)16-13-11-14-17-23(26)24(27)28/h11,17-18,21,23,26H,2-10,12-13,15-16,19H2,1H3,(H,27,28)/t14?,21-,23?/m1/s1
InChIKeyOTVYBNHXFQWZBV-GPVKKSAQSA-N
XLogP5.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.75
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-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid?
The IUPAC name of 7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid (CID 57221995) is 7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid.
What is the SMILES notation for 7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid?
The canonical SMILES for 7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid is CCCCCCCCCCCCC1=CCC(=O)[C@@H]1CCC=C=CC(O)C(=O)O.
What is the InChIKey of 7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid?
The InChIKey is OTVYBNHXFQWZBV-GPVKKSAQSA-N. The full InChI is InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-19-22(25)21(20)16-13-11-14-17-23(26)24(27)28/h11,17-18,21,23,26H,2-10,12-13,15-16,19H2,1H3,(H,27,28)/t14?,21-,23?/m1/s1.
What are the key properties of 7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid?
7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid has a molecular weight of 390.56 g/mol, XLogP of 5.75, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid is sourced from PubChem (CID 57221995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).