4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid

C20H30O4 — CID 52921983

IUPAC4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid
SMILESCCCCC/C=C\C[C@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1CCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-10-17(21)13-14-18-16(12-15-19(18)22)9-8-11-20(23)24/h6-7,12-18,21H,2-5,8-11H2,1H3,(H,23,24)/b7-6-,14-13+/t16-,17-,18-/m0/s1
InChIKeyQSORPTYLBPEZGL-ISASVXBDSA-N
MW334.46 g/mol
LogP4.06
Rot. Bonds12

About 4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid

4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid (PubChem CID 52921983) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid
PubChem CID52921983
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid
SMILESCCCCC/C=C\C[C@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1CCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-10-17(21)13-14-18-16(12-15-19(18)22)9-8-11-20(23)24/h6-7,12-18,21H,2-5,8-11H2,1H3,(H,23,24)/b7-6-,14-13+/t16-,17-,18-/m0/s1
InChIKeyQSORPTYLBPEZGL-ISASVXBDSA-N
XLogP4.06
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 ≤ 54.06
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 4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid?
The IUPAC name of 4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid (CID 52921983) is 4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid.
What is the SMILES notation for 4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid?
The canonical SMILES for 4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid is CCCCC/C=C\C[C@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1CCCC(=O)O.
What is the InChIKey of 4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid?
The InChIKey is QSORPTYLBPEZGL-ISASVXBDSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-7-10-17(21)13-14-18-16(12-15-19(18)22)9-8-11-20(23)24/h6-7,12-18,21H,2-5,8-11H2,1H3,(H,23,24)/b7-6-,14-13+/t16-,17-,18-/m0/s1.
What are the key properties of 4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid?
4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-5-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]butanoic acid is sourced from PubChem (CID 52921983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).