4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid

C20H32O5 — CID 52921981

IUPAC4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid
SMILESCCCCC/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1CCCC(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-7-9-15(21)12-13-17-16(10-8-11-20(24)25)18(22)14-19(17)23/h6-7,12-13,15-18,21-22H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,18-/m0/s1
InChIKeyVRHOOVVYFPUEHK-BETIJRBISA-N
MW352.47 g/mol
LogP3.25
Rot. Bonds12

About 4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid

4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid (PubChem CID 52921981) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid
PubChem CID52921981
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid
SMILESCCCCC/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1CCCC(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-7-9-15(21)12-13-17-16(10-8-11-20(24)25)18(22)14-19(17)23/h6-7,12-13,15-18,21-22H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,18-/m0/s1
InChIKeyVRHOOVVYFPUEHK-BETIJRBISA-N
XLogP3.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid?
The IUPAC name of 4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid (CID 52921981) is 4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid.
What is the SMILES notation for 4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid?
The canonical SMILES for 4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid is CCCCC/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1CCCC(=O)O.
What is the InChIKey of 4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid?
The InChIKey is VRHOOVVYFPUEHK-BETIJRBISA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-4-5-6-7-9-15(21)12-13-17-16(10-8-11-20(24)25)18(22)14-19(17)23/h6-7,12-13,15-18,21-22H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,18-/m0/s1.
What are the key properties of 4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid?
4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid has a molecular weight of 352.47 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-3-oxocyclopentyl]butanoic acid is sourced from PubChem (CID 52921981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).