methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate

C21H36O4 — CID 11152382

IUPACmethyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCCCCCCCC[C@@H]1C=CC(=O)C1C(O)CCCCCC(=O)OC
InChIInChI=1S/C21H36O4/c1-3-4-5-6-7-9-12-17-15-16-19(23)21(17)18(22)13-10-8-11-14-20(24)25-2/h15-18,21-22H,3-14H2,1-2H3/t17-,18?,21?/m1/s1
InChIKeyXWSBCFNQLDMCDY-MPQSDHOMSA-N
MW352.52 g/mol
LogP4.59
Rot. Bonds14

About methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate

methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate (PubChem CID 11152382) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate
PubChem CID11152382
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namemethyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCCCCCCCC[C@@H]1C=CC(=O)C1C(O)CCCCCC(=O)OC
InChIInChI=1S/C21H36O4/c1-3-4-5-6-7-9-12-17-15-16-19(23)21(17)18(22)13-10-8-11-14-20(24)25-2/h15-18,21-22H,3-14H2,1-2H3/t17-,18?,21?/m1/s1
InChIKeyXWSBCFNQLDMCDY-MPQSDHOMSA-N
XLogP4.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate with MolForge

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Related Compounds

methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254
methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
CID 118183083
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
(4S,5S)-5-[(1S)-1-hydroxy-2-methylpropyl]-4-octylcyclopent-2-en-1-one
CID 134951927
methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 70635296
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate
CID 122364732

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate?
The IUPAC name of methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate (CID 11152382) is methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate.
What is the SMILES notation for methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate?
The canonical SMILES for methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate is CCCCCCCC[C@@H]1C=CC(=O)C1C(O)CCCCCC(=O)OC.
What is the InChIKey of methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate?
The InChIKey is XWSBCFNQLDMCDY-MPQSDHOMSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-5-6-7-9-12-17-15-16-19(23)21(17)18(22)13-10-8-11-14-20(24)25-2/h15-18,21-22H,3-14H2,1-2H3/t17-,18?,21?/m1/s1.
What are the key properties of methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate?
methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate has a molecular weight of 352.52 g/mol, XLogP of 4.59, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate is sourced from PubChem (CID 11152382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).