(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid

C22H34O4 — CID 138980904

IUPAC(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
SMILESCCCCC/C=C\C[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCCC(=O)O
InChIInChI=1S/C22H34O4/c1-2-3-4-5-6-8-11-18-14-17-21(24)20(18)16-15-19(23)12-9-7-10-13-22(25)26/h6,8,14-20,23H,2-5,7,9-13H2,1H3,(H,25,26)/b8-6-,16-15+/t18-,19+,20-/m1/s1
InChIKeyZXVQZSWVXKQPKO-IWBSPQEJSA-N
MW362.51 g/mol
LogP4.84
Rot. Bonds14

About (E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid

(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid (PubChem CID 138980904) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid.

Molecular Properties

Compound Name(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
PubChem CID138980904
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
SMILESCCCCC/C=C\C[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCCC(=O)O
InChIInChI=1S/C22H34O4/c1-2-3-4-5-6-8-11-18-14-17-21(24)20(18)16-15-19(23)12-9-7-10-13-22(25)26/h6,8,14-20,23H,2-5,7,9-13H2,1H3,(H,25,26)/b8-6-,16-15+/t18-,19+,20-/m1/s1
InChIKeyZXVQZSWVXKQPKO-IWBSPQEJSA-N
XLogP4.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.84
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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Launch Full Analysis

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)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 56617009
[(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
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] 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
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(5Z,8S,9E)-8-hydroxy-10-[(1S,5S)-2-oxo-5-pentylcyclopent-3-en-1-yl]deca-5,9-dienoic acid
CID 131840062
(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
[(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] 19-methylicosanoate
CID 157008350

Frequently Asked Questions

What is the IUPAC name of (E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid?
The IUPAC name of (E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid (CID 138980904) is (E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid.
What is the SMILES notation for (E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid?
The canonical SMILES for (E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid is CCCCC/C=C\C[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCCC(=O)O.
What is the InChIKey of (E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid?
The InChIKey is ZXVQZSWVXKQPKO-IWBSPQEJSA-N. The full InChI is InChI=1S/C22H34O4/c1-2-3-4-5-6-8-11-18-14-17-21(24)20(18)16-15-19(23)12-9-7-10-13-22(25)26/h6,8,14-20,23H,2-5,7,9-13H2,1H3,(H,25,26)/b8-6-,16-15+/t18-,19+,20-/m1/s1.
What are the key properties of (E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid?
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.84, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid is sourced from PubChem (CID 138980904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).