propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate

C23H36F2O4 — CID 91286510

IUPACpropan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate
SMILESCCCCC(F)(F)C(=O)CCC1=C(CCCCCCC(=O)OC(C)C)C(=O)CC1
InChIInChI=1S/C23H36F2O4/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(26)19(18)10-8-6-7-9-11-22(28)29-17(2)3/h17H,4-16H2,1-3H3
InChIKeyITHGFWUGBBIFLN-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.11
Rot. Bonds15

About propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate

propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 91286510) has the molecular formula C23H36F2O4 and a molecular weight of 414.53 g/mol. Its IUPAC name is propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate
PubChem CID91286510
Molecular FormulaC23H36F2O4
Molecular Weight414.53 g/mol
Exact Mass414.26
IUPAC Namepropan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate
SMILESCCCCC(F)(F)C(=O)CCC1=C(CCCCCCC(=O)OC(C)C)C(=O)CC1
InChIInChI=1S/C23H36F2O4/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(26)19(18)10-8-6-7-9-11-22(28)29-17(2)3/h17H,4-16H2,1-3H3
InChIKeyITHGFWUGBBIFLN-UHFFFAOYSA-N
XLogP6.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 11995733
propan-2-yl undecanoate
CID 3016538
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate
CID 91337603
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
methane;propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoate;bis(propan-2-yl 9-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]nonanoate);propan-2-yl 9-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]nonanoate
CID 160783039
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
2-aminoacetic acid;propan-2-yl tetradecanoate
CID 163457467
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate (CID 91286510) is propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate is CCCCC(F)(F)C(=O)CCC1=C(CCCCCCC(=O)OC(C)C)C(=O)CC1.
What is the InChIKey of propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is ITHGFWUGBBIFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2O4/c1-4-5-16-23(24,25)21(27)15-13-18-12-14-20(26)19(18)10-8-6-7-9-11-22(28)29-17(2)3/h17H,4-16H2,1-3H3.
What are the key properties of propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate?
propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 414.53 g/mol, XLogP of 6.11, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 91286510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).