7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid

C26H36O6 — CID 88840274

IUPAC7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid
SMILESCCCCc1ccc(OCC/C=C/[C@H]2CCC[C@@H]2CC=C=CC(O)C(O)(O)C(=O)O)cc1
InChIInChI=1S/C26H36O6/c1-2-3-9-20-15-17-23(18-16-20)32-19-7-6-11-22-13-8-12-21(22)10-4-5-14-24(27)26(30,31)25(28)29/h4,6,11,14-18,21-22,24,27,30-31H,2-3,7-10,12-13,19H2,1H3,(H,28,29)/b11-6+/t5?,21-,22-,24?/m0/s1
InChIKeyFJHWDDTXQKTQIX-WTXSYPBDSA-N
MW444.57 g/mol
LogP4.00
Rot. Bonds13

About 7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid

7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid (PubChem CID 88840274) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid
PubChem CID88840274
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid
SMILESCCCCc1ccc(OCC/C=C/[C@H]2CCC[C@@H]2CC=C=CC(O)C(O)(O)C(=O)O)cc1
InChIInChI=1S/C26H36O6/c1-2-3-9-20-15-17-23(18-16-20)32-19-7-6-11-22-13-8-12-21(22)10-4-5-14-24(27)26(30,31)25(28)29/h4,6,11,14-18,21-22,24,27,30-31H,2-3,7-10,12-13,19H2,1H3,(H,28,29)/b11-6+/t5?,21-,22-,24?/m0/s1
InChIKeyFJHWDDTXQKTQIX-WTXSYPBDSA-N
XLogP4.00
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid
CID 88741726
2-[2-(4-butylphenoxy)ethyl]cyclopentan-1-amine
CID 115492496
(Z)-8-[(1R,2S)-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]oct-6-en-2-one
CID 129189388
1-methoxy-7-[2-(5-phenylpent-1-enyl)cyclopentyl]hept-5-en-1-ol
CID 123550765
3-bromo-7-[(1R,2S)-2-(4,4-dimethyloct-1-enyl)cyclopentyl]-2,2-dihydroxyhept-5-enoic acid
CID 57112859
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
6-(4-butylphenoxy)hexan-2-one
CID 115492852
(E)-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21145257
1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786797
3-(4-butylphenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 115493172
(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884749
3-(4-butylphenoxy)-1-phenylpropan-1-one
CID 116692186

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid?
The IUPAC name of 7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid (CID 88840274) is 7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid?
The canonical SMILES for 7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid is CCCCc1ccc(OCC/C=C/[C@H]2CCC[C@@H]2CC=C=CC(O)C(O)(O)C(=O)O)cc1.
What is the InChIKey of 7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid?
The InChIKey is FJHWDDTXQKTQIX-WTXSYPBDSA-N. The full InChI is InChI=1S/C26H36O6/c1-2-3-9-20-15-17-23(18-16-20)32-19-7-6-11-22-13-8-12-21(22)10-4-5-14-24(27)26(30,31)25(28)29/h4,6,11,14-18,21-22,24,27,30-31H,2-3,7-10,12-13,19H2,1H3,(H,28,29)/b11-6+/t5?,21-,22-,24?/m0/s1.
What are the key properties of 7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid?
7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid has a molecular weight of 444.57 g/mol, XLogP of 4.00, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid is sourced from PubChem (CID 88840274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).