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

C102H172F8O17 — CID 160783039

IUPACmethane;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
SMILESC.C.CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C.CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C.CCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C.CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C25H42F2O5.C25H42F2O4.2C25H40F2O4.2CH4/c1-4-5-16-25(26,27)23(30)15-14-20-19(21(28)17-22(20)29)12-10-8-6-7-9-11-13-24(31)32-18(2)3;3*1-4-5-18-25(26,27)23(29)17-15-20-14-16-22(28)21(20)12-10-8-6-7-9-11-13-24(30)31-19(2)3;;/h18-20,22,29H,4-17H2,1-3H3;19-21H,4-18H2,1-3H3;2*14,16,19-21H,4-13,15,17-18H2,1-3H3;2*1H4/t19-,20-,22-;3*20-,21-;;/m1111../s1
InChIKeySAVGQTDOGCVRCQ-DZERJZBWSA-N
MW1822.46 g/mol
LogP27.11
Rot. Bonds68

About 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

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 (PubChem CID 160783039) has the molecular formula C102H172F8O17 and a molecular weight of 1822.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID160783039
Molecular FormulaC102H172F8O17
Molecular Weight1822.46 g/mol
Exact Mass1821.25
IUPAC Namemethane;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
SMILESC.C.CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C.CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C.CCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C.CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C25H42F2O5.C25H42F2O4.2C25H40F2O4.2CH4/c1-4-5-16-25(26,27)23(30)15-14-20-19(21(28)17-22(20)29)12-10-8-6-7-9-11-13-24(31)32-18(2)3;3*1-4-5-18-25(26,27)23(29)17-15-20-14-16-22(28)21(20)12-10-8-6-7-9-11-13-24(30)31-19(2)3;;/h18-20,22,29H,4-17H2,1-3H3;19-21H,4-18H2,1-3H3;2*14,16,19-21H,4-13,15,17-18H2,1-3H3;2*1H4/t19-,20-,22-;3*20-,21-;;/m1111../s1
InChIKeySAVGQTDOGCVRCQ-DZERJZBWSA-N
XLogP27.11
TPSA261.99 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds68
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001822.46
LogP ≤ 527.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 138525838
propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate
CID 70147156
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 67578151
propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate
CID 59958131
CID 58749586
CID 58749586
7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 161448753
7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
CID 71245729
(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 158412747

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C.CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C.CCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C.CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C.
What is the InChIKey of 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?
The InChIKey is SAVGQTDOGCVRCQ-DZERJZBWSA-N. The full InChI is InChI=1S/C25H42F2O5.C25H42F2O4.2C25H40F2O4.2CH4/c1-4-5-16-25(26,27)23(30)15-14-20-19(21(28)17-22(20)29)12-10-8-6-7-9-11-13-24(31)32-18(2)3;3*1-4-5-18-25(26,27)23(29)17-15-20-14-16-22(28)21(20)12-10-8-6-7-9-11-13-24(30)31-19(2)3;;/h18-20,22,29H,4-17H2,1-3H3;19-21H,4-18H2,1-3H3;2*14,16,19-21H,4-13,15,17-18H2,1-3H3;2*1H4/t19-,20-,22-;3*20-,21-;;/m1111../s1.
What are the key properties of 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?
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 has a molecular weight of 1822.46 g/mol, XLogP of 27.11, 68 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160783039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).