ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate

C26H40O4 — CID 54447096

IUPACethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate
SMILESC#CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)OCC)CCCCCC
InChIInChI=1S/C26H40O4/c1-4-7-8-13-20-26(29,5-2)21-14-15-22-18-19-24(27)23(22)16-11-9-10-12-17-25(28)30-6-3/h2,9,11,14-15,22-23,29H,4,6-8,10,12-13,16-21H2,1,3H3/t22-,23+,26?/m0/s1
InChIKeyWSHBHPDOWPTBNJ-MXKXXCEUSA-N
MW416.60 g/mol
LogP5.54
Rot. Bonds15

About ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate

ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 54447096) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate
PubChem CID54447096
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Nameethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate
SMILESC#CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)OCC)CCCCCC
InChIInChI=1S/C26H40O4/c1-4-7-8-13-20-26(29,5-2)21-14-15-22-18-19-24(27)23(22)16-11-9-10-12-17-25(28)30-6-3/h2,9,11,14-15,22-23,29H,4,6-8,10,12-13,16-21H2,1,3H3/t22-,23+,26?/m0/s1
InChIKeyWSHBHPDOWPTBNJ-MXKXXCEUSA-N
XLogP5.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

trans-(2R,3R)-3-(4-ethynyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooct-2-enyl)cyclopentan-1-one
CID 54114086
7-[(1R,2R)-2-[4-(1-fluoroethenyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54357513
methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 54099508
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one
CID 57322756
(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
CID 142894485
7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57305316
methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769
(2R)-3-[(E)-but-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-one;pentane
CID 142894478
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate (CID 54447096) is ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate is C#CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)OCC)CCCCCC.
What is the InChIKey of ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is WSHBHPDOWPTBNJ-MXKXXCEUSA-N. The full InChI is InChI=1S/C26H40O4/c1-4-7-8-13-20-26(29,5-2)21-14-15-22-18-19-24(27)23(22)16-11-9-10-12-17-25(28)30-6-3/h2,9,11,14-15,22-23,29H,4,6-8,10,12-13,16-21H2,1,3H3/t22-,23+,26?/m0/s1.
What are the key properties of ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate?
ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 416.60 g/mol, XLogP of 5.54, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 54447096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).