ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate

C26H44O5 — CID 70634894

IUPACethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate
SMILESCCCCC[C@@](O)(/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CC(CC)CC(=O)OCC)CC
InChIInChI=1S/C26H44O5/c1-5-9-12-16-26(30,7-3)17-15-22-21(23(27)19-24(22)28)14-11-10-13-20(6-2)18-25(29)31-8-4/h10-11,15,17,20-23,27,30H,5-9,12-14,16,18-19H2,1-4H3/b11-10-,17-15+/t20?,21-,22-,23+,26-/m1/s1
InChIKeyJNCAOPXVJOJNAX-IQHXKCLSSA-N
MW436.63 g/mol
LogP5.15
Rot. Bonds15

About ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate

ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate (PubChem CID 70634894) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate
PubChem CID70634894
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Nameethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate
SMILESCCCCC[C@@](O)(/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CC(CC)CC(=O)OCC)CC
InChIInChI=1S/C26H44O5/c1-5-9-12-16-26(30,7-3)17-15-22-21(23(27)19-24(22)28)14-11-10-13-20(6-2)18-25(29)31-8-4/h10-11,15,17,20-23,27,30H,5-9,12-14,16,18-19H2,1-4H3/b11-10-,17-15+/t20?,21-,22-,23+,26-/m1/s1
InChIKeyJNCAOPXVJOJNAX-IQHXKCLSSA-N
XLogP5.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid
CID 70636056
(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
cis-(1R,2R)-2-[(Z)-4-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]but-2-enyl]cyclopropane-1-carboxylic acid
CID 70573692
7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 56979465
[(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] henicosanoate
CID 157004601
[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] icosanoate
CID 157004392
[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate
CID 157006263
(E,5R)-5-hydroxy-7-[(1R,2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839979
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 134688140
(Z)-7-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 51520481
7-[(1S,2S,5S)-5-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 139032027
(Z)-7-[(1S,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 52921991

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate?
The IUPAC name of ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate (CID 70634894) is ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate is CCCCC[C@@](O)(/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CC(CC)CC(=O)OCC)CC.
What is the InChIKey of ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate?
The InChIKey is JNCAOPXVJOJNAX-IQHXKCLSSA-N. The full InChI is InChI=1S/C26H44O5/c1-5-9-12-16-26(30,7-3)17-15-22-21(23(27)19-24(22)28)14-11-10-13-20(6-2)18-25(29)31-8-4/h10-11,15,17,20-23,27,30H,5-9,12-14,16,18-19H2,1-4H3/b11-10-,17-15+/t20?,21-,22-,23+,26-/m1/s1.
What are the key properties of ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate?
ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate has a molecular weight of 436.63 g/mol, XLogP of 5.15, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethyl-7-[(1R,2R,5S)-2-[(E,3R)-3-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 70634894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).