4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid

C26H42O6 — CID 56978500

IUPAC4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid
SMILESCCCCC(C)(C)[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCCOC(=O)CCC(=O)O
InChIInChI=1S/C26H42O6/c1-4-5-18-26(2,3)23(28)15-13-20-12-14-22(27)21(20)11-9-7-6-8-10-19-32-25(31)17-16-24(29)30/h12-15,20-21,23,28H,4-11,16-19H2,1-3H3,(H,29,30)/t20-,21-,23-/m1/s1
InChIKeyOSJLSZTYKLTTCI-MQSCRBSSSA-N
MW450.62 g/mol
LogP5.24
Rot. Bonds17

About 4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid

4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid (PubChem CID 56978500) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is 4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid
PubChem CID56978500
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid
SMILESCCCCC(C)(C)[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCCOC(=O)CCC(=O)O
InChIInChI=1S/C26H42O6/c1-4-5-18-26(2,3)23(28)15-13-20-12-14-22(27)21(20)11-9-7-6-8-10-19-32-25(31)17-16-24(29)30/h12-15,20-21,23,28H,4-11,16-19H2,1-3H3,(H,29,30)/t20-,21-,23-/m1/s1
InChIKeyOSJLSZTYKLTTCI-MQSCRBSSSA-N
XLogP5.24
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
[(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-acetylcarbamate
CID 70567401
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283058
4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
CID 57061864
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
8-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]-2-oxooctanoic acid
CID 53394063
7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 162850017
4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid
CID 131840041
7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 57309465
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
(Z)-7-[(1R,2S)-2-(3-hydroxy-4,4-dimethyl-5-propan-2-yloxypent-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70559166
7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 156681966

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid (CID 56978500) is 4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid is CCCCC(C)(C)[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid?
The InChIKey is OSJLSZTYKLTTCI-MQSCRBSSSA-N. The full InChI is InChI=1S/C26H42O6/c1-4-5-18-26(2,3)23(28)15-13-20-12-14-22(27)21(20)11-9-7-6-8-10-19-32-25(31)17-16-24(29)30/h12-15,20-21,23,28H,4-11,16-19H2,1-3H3,(H,29,30)/t20-,21-,23-/m1/s1.
What are the key properties of 4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid?
4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid has a molecular weight of 450.62 g/mol, XLogP of 5.24, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(1R,2S)-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptoxy]-4-oxobutanoic acid is sourced from PubChem (CID 56978500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).