7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid

C20H28O4 — CID 56617009

IUPAC7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
SMILESCCCCC[C@H](O)C=C[C@H]1C(=O)C=C[C@@H]1CC=CCC=CC(=O)O
InChIInChI=1S/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7-8,11-18,21H,2-3,5-6,9-10H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1
InChIKeyOCLLZORDEAORAQ-OKZBNKHCSA-N
MW332.44 g/mol
LogP3.83
Rot. Bonds11

About 7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid

7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid (PubChem CID 56617009) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid.

Molecular Properties

Compound Name7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
PubChem CID56617009
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
SMILESCCCCC[C@H](O)C=C[C@H]1C(=O)C=C[C@@H]1CC=CCC=CC(=O)O
InChIInChI=1S/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7-8,11-18,21H,2-3,5-6,9-10H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1
InChIKeyOCLLZORDEAORAQ-OKZBNKHCSA-N
XLogP3.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.83
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,5Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 70479717
7-[(1S,5R)-5-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 56618961
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
CID 138980904
(E,4R)-4-hydroxy-6-[(1S,5S)-2-oxo-5-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopent-3-en-1-yl]hex-5-enoic acid
CID 131840718
1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 156963889
[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate
CID 157004197
[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 18-methylicosanoate
CID 157006068
[(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate
CID 157003363
(4Z,7R,8E)-7-hydroxy-9-[(1R,2R)-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]nona-4,8-dienoic acid
CID 131840722
(4Z,7Z,10R,11E)-10-hydroxy-12-[(1S,5R)-2-oxo-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]dodeca-4,7,11-trienoic acid
CID 131840732
(Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid
CID 131840816
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid?
The IUPAC name of 7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid (CID 56617009) is 7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid.
What is the SMILES notation for 7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid?
The canonical SMILES for 7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid is CCCCC[C@H](O)C=C[C@H]1C(=O)C=C[C@@H]1CC=CCC=CC(=O)O.
What is the InChIKey of 7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid?
The InChIKey is OCLLZORDEAORAQ-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7-8,11-18,21H,2-3,5-6,9-10H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1.
What are the key properties of 7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid?
7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid is sourced from PubChem (CID 56617009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).