ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate

C22H34O4 — CID 162991023

IUPACethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCCCC[C@@H](O)C=CC1=C(CC=CCCCC(=O)OCC)C(=O)CC1
InChIInChI=1S/C22H34O4/c1-3-5-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-7-10-13-22(25)26-4-2/h6,9,14,16,19,23H,3-5,7-8,10-13,15,17H2,1-2H3/t19-/m1/s1
InChIKeyVICSTLPUZSTIRA-LJQANCHMSA-N
MW362.51 g/mol
LogP4.82
Rot. Bonds13

About ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate

ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 162991023) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Nameethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID162991023
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Nameethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCCCCC[C@@H](O)C=CC1=C(CC=CCCCC(=O)OCC)C(=O)CC1
InChIInChI=1S/C22H34O4/c1-3-5-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-7-10-13-22(25)26-4-2/h6,9,14,16,19,23H,3-5,7-8,10-13,15,17H2,1-2H3/t19-/m1/s1
InChIKeyVICSTLPUZSTIRA-LJQANCHMSA-N
XLogP4.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate with MolForge

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Related Compounds

methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 612546
(Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid
CID 163195144
CID 6329892
CID 6329892
(E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
CID 124933446
ethyl 15-hydroxyicosa-5,8,11,13-tetraenoate
CID 72739138
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate
CID 72739134
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
ethyl octadeca-5,10,12-trienoate
CID 71346061
2-hydroxyethyl (E)-9-hydroxyoctadec-10-enoate
CID 89085788

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
The IUPAC name of ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate (CID 162991023) is ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate is CCCCC[C@@H](O)C=CC1=C(CC=CCCCC(=O)OCC)C(=O)CC1.
What is the InChIKey of ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
The InChIKey is VICSTLPUZSTIRA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-7-10-13-22(25)26-4-2/h6,9,14,16,19,23H,3-5,7-8,10-13,15,17H2,1-2H3/t19-/m1/s1.
What are the key properties of ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate?
ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate has a molecular weight of 362.51 g/mol, XLogP of 4.82, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 162991023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).