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

C20H30O4 — CID 131840041

IUPAC4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid
SMILESCCCCC/C=C\C[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1CCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-9-17(21)14-12-16-13-15-19(22)18(16)10-8-11-20(23)24/h6-7,12-18,21H,2-5,8-11H2,1H3,(H,23,24)/b7-6-,14-12+/t16-,17+,18-/m1/s1
InChIKeyMTFMYYFQAUYNRG-SEIRXARCSA-N
MW334.46 g/mol
LogP4.06
Rot. Bonds12

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

4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid (PubChem CID 131840041) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid
PubChem CID131840041
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid
SMILESCCCCC/C=C\C[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1CCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-9-17(21)14-12-16-13-15-19(22)18(16)10-8-11-20(23)24/h6-7,12-18,21H,2-5,8-11H2,1H3,(H,23,24)/b7-6-,14-12+/t16-,17+,18-/m1/s1
InChIKeyMTFMYYFQAUYNRG-SEIRXARCSA-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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Related Compounds

(Z)-7-[(1R)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283112
(Z)-7-[(1R,2S)-2-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35021035
7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 5280714
7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(4Z,7Z,10Z,13S,14E)-15-[(1R,5S)-5-ethyl-4-oxocyclopent-2-en-1-yl]-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
CID 131840814
(4Z,7Z,10Z,13S,14E)-15-[(1S,5S)-5-ethyl-4-oxocyclopent-2-en-1-yl]-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
CID 131840812
(4Z,7Z,10Z,13R,14E)-15-[(1R,5S)-5-ethyl-4-oxocyclopent-2-en-1-yl]-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
CID 131840810
(5Z,8S,9E)-8-hydroxy-10-[(1S,5S)-2-oxo-5-pentylcyclopent-3-en-1-yl]deca-5,9-dienoic acid
CID 131840062

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid?
The IUPAC name of 4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid (CID 131840041) is 4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid.
What is the SMILES notation for 4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid?
The canonical SMILES for 4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid is CCCCC/C=C\C[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1CCCC(=O)O.
What is the InChIKey of 4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid?
The InChIKey is MTFMYYFQAUYNRG-SEIRXARCSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-7-9-17(21)14-12-16-13-15-19(22)18(16)10-8-11-20(23)24/h6-7,12-18,21H,2-5,8-11H2,1H3,(H,23,24)/b7-6-,14-12+/t16-,17+,18-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid?
4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-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-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid is sourced from PubChem (CID 131840041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).