ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate

C22H38O4 — CID 70598644

IUPACethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OCC)[C@H](O)C[C@H]1O
InChIInChI=1S/C22H38O4/c1-3-5-6-7-8-11-14-18-19(21(24)17-20(18)23)15-12-9-10-13-16-22(25)26-4-2/h9,11-12,14,18-21,23-24H,3-8,10,13,15-17H2,1-2H3/b12-9-,14-11+/t18-,19-,20-,21-/m1/s1
InChIKeyAMRHYYUYESOHAK-JRKCBQGMSA-N
MW366.54 g/mol
LogP4.55
Rot. Bonds13

About ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate

ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 70598644) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID70598644
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Nameethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCCC/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OCC)[C@H](O)C[C@H]1O
InChIInChI=1S/C22H38O4/c1-3-5-6-7-8-11-14-18-19(21(24)17-20(18)23)15-12-9-10-13-16-22(25)26-4-2/h9,11-12,14,18-21,23-24H,3-8,10,13,15-17H2,1-2H3/b12-9-,14-11+/t18-,19-,20-,21-/m1/s1
InChIKeyAMRHYYUYESOHAK-JRKCBQGMSA-N
XLogP4.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
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 (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate
CID 57252123
[(2R)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate
CID 157002782
[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate
CID 157002783
ethyl 4-[(1S,2R,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]cyclopentyl]butanoate
CID 101213975
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
2,3-dihydroxypropyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 171149062
[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltridecanoate
CID 157006895
[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate
CID 157006687
[(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 157005025
[(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate
CID 157004399
ethyl (Z)-icos-9-enoate
CID 72941815

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate (CID 70598644) is ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate is CCCCCC/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OCC)[C@H](O)C[C@H]1O.
What is the InChIKey of ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is AMRHYYUYESOHAK-JRKCBQGMSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-5-6-7-8-11-14-18-19(21(24)17-20(18)23)15-12-9-10-13-16-22(25)26-4-2/h9,11-12,14,18-21,23-24H,3-8,10,13,15-17H2,1-2H3/b12-9-,14-11+/t18-,19-,20-,21-/m1/s1.
What are the key properties of ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate?
ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 366.54 g/mol, XLogP of 4.55, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70598644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).