(E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid

C22H38O5 — CID 67733339

IUPAC(E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid
SMILESCCCCCC(/C=C/[C@@H]1C(CCCC/C=C/C(=O)O)[C@@H](O)C[C@H]1O)OCC
InChIInChI=1S/C22H38O5/c1-3-5-8-11-17(27-4-2)14-15-19-18(20(23)16-21(19)24)12-9-6-7-10-13-22(25)26/h10,13-15,17-21,23-24H,3-9,11-12,16H2,1-2H3,(H,25,26)/b13-10+,15-14+/t17?,18?,19-,20+,21-/m1/s1
InChIKeyZDONENACAZBEFD-UIHGCIPFSA-N
MW382.54 g/mol
LogP4.09
Rot. Bonds14

About (E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid

(E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid (PubChem CID 67733339) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid
PubChem CID67733339
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid
SMILESCCCCCC(/C=C/[C@@H]1C(CCCC/C=C/C(=O)O)[C@@H](O)C[C@H]1O)OCC
InChIInChI=1S/C22H38O5/c1-3-5-8-11-17(27-4-2)14-15-19-18(20(23)16-21(19)24)12-9-6-7-10-13-22(25)26/h10,13-15,17-21,23-24H,3-9,11-12,16H2,1-2H3,(H,25,26)/b13-10+,15-14+/t17?,18?,19-,20+,21-/m1/s1
InChIKeyZDONENACAZBEFD-UIHGCIPFSA-N
XLogP4.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid?
The IUPAC name of (E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid (CID 67733339) is (E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid.
What is the SMILES notation for (E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid?
The canonical SMILES for (E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid is CCCCCC(/C=C/[C@@H]1C(CCCC/C=C/C(=O)O)[C@@H](O)C[C@H]1O)OCC.
What is the InChIKey of (E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid?
The InChIKey is ZDONENACAZBEFD-UIHGCIPFSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-5-8-11-17(27-4-2)14-15-19-18(20(23)16-21(19)24)12-9-6-7-10-13-22(25)26/h10,13-15,17-21,23-24H,3-9,11-12,16H2,1-2H3,(H,25,26)/b13-10+,15-14+/t17?,18?,19-,20+,21-/m1/s1.
What are the key properties of (E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid?
(E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid has a molecular weight of 382.54 g/mol, XLogP of 4.09, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 67733339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).