propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate

C32H52F2O6 — CID 91514975

IUPACpropan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
SMILESCCCCCCC(F)(F)C(=O)CCC1=C(CCCCCCCCC(=O)OC(C)C)C(=O)CC1OC1CCCCO1
InChIInChI=1S/C32H52F2O6/c1-4-5-6-14-21-32(33,34)29(36)20-19-26-25(27(35)23-28(26)40-31-18-13-15-22-38-31)16-11-9-7-8-10-12-17-30(37)39-24(2)3/h24,28,31H,4-23H2,1-3H3
InChIKeyAAEOBAQDFXPHFQ-UHFFFAOYSA-N
MW570.76 g/mol
LogP8.19
Rot. Bonds21

About propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate

propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate (PubChem CID 91514975) has the molecular formula C32H52F2O6 and a molecular weight of 570.76 g/mol. Its IUPAC name is propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate.

Molecular Properties

Compound Namepropan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
PubChem CID91514975
Molecular FormulaC32H52F2O6
Molecular Weight570.76 g/mol
Exact Mass570.37
IUPAC Namepropan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
SMILESCCCCCCC(F)(F)C(=O)CCC1=C(CCCCCCCCC(=O)OC(C)C)C(=O)CC1OC1CCCCO1
InChIInChI=1S/C32H52F2O6/c1-4-5-6-14-21-32(33,34)29(36)20-19-26-25(27(35)23-28(26)40-31-18-13-15-22-38-31)16-11-9-7-8-10-12-17-30(37)39-24(2)3/h24,28,31H,4-23H2,1-3H3
InChIKeyAAEOBAQDFXPHFQ-UHFFFAOYSA-N
XLogP8.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate with MolForge

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Related Compounds

Methyl 7-(5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 13216833
propan-2-yl 9-[(3R)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
CID 91354414
ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865295
ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865300
7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate
CID 12960850
4-Tetrahydropyranyloxy-2-(6-carbethoxyhexyl)cyclopent-2-en-1-one
CID 13189515
Methyl 7-((3R)-5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 13216834
methyl 7-(3(S)-tetrahydropyran-2-yloxy-5-oxocyclopent-1-en-1-yl)-heptanoate
CID 22800351
Methyl 2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylate
CID 23452619
ethyl 7-[(3S)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
CID 70527985
methyl 7-[3-[(2R)-oxan-2-yl]oxy-5-oxocyclopenten-1-yl]heptanoate
CID 70600854
Methyl 7-[5-(oxan-2-yloxy)-3-oxocyclopenten-1-yl]heptanoate
CID 70621073

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
The IUPAC name of propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate (CID 91514975) is propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate.
What is the SMILES notation for propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
The canonical SMILES for propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate is CCCCCCC(F)(F)C(=O)CCC1=C(CCCCCCCCC(=O)OC(C)C)C(=O)CC1OC1CCCCO1.
What is the InChIKey of propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
The InChIKey is AAEOBAQDFXPHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52F2O6/c1-4-5-6-14-21-32(33,34)29(36)20-19-26-25(27(35)23-28(26)40-31-18-13-15-22-38-31)16-11-9-7-8-10-12-17-30(37)39-24(2)3/h24,28,31H,4-23H2,1-3H3.
What are the key properties of propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate?
propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate has a molecular weight of 570.76 g/mol, XLogP of 8.19, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate is sourced from PubChem (CID 91514975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).