propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate

C27H44F2O5 — CID 70147156

IUPACpropan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate
SMILESCCCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC=CC(=O)OC(C)C
InChIInChI=1S/C27H44F2O5/c1-4-5-6-13-18-27(28,29)25(32)17-16-22-21(23(30)19-24(22)31)14-11-9-7-8-10-12-15-26(33)34-20(2)3/h12,15,20-22,24,31H,4-11,13-14,16-19H2,1-3H3/t21-,22-,24-/m1/s1
InChIKeyULMDLCMLVAMIOH-CQOQZXRMSA-N
MW486.64 g/mol
LogP6.36
Rot. Bonds18

About propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate

propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate (PubChem CID 70147156) has the molecular formula C27H44F2O5 and a molecular weight of 486.64 g/mol. Its IUPAC name is propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate
PubChem CID70147156
Molecular FormulaC27H44F2O5
Molecular Weight486.64 g/mol
Exact Mass486.32
IUPAC Namepropan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate
SMILESCCCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC=CC(=O)OC(C)C
InChIInChI=1S/C27H44F2O5/c1-4-5-6-13-18-27(28,29)25(32)17-16-22-21(23(30)19-24(22)31)14-11-9-7-8-10-12-15-26(33)34-20(2)3/h12,15,20-22,24,31H,4-11,13-14,16-19H2,1-3H3/t21-,22-,24-/m1/s1
InChIKeyULMDLCMLVAMIOH-CQOQZXRMSA-N
XLogP6.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl (E)-7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-2-enoate
CID 20672844
propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate
CID 59958131
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
7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 67578151
ethyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-5-methyloctyl)-5-oxocyclopentyl]hept-2-enoate
CID 70636825
7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
CID 71245729
propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 11995733
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
(2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one
CID 70596450
(Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 15200557
(2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one
CID 70593490
7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 40565475

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate?
The IUPAC name of propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate (CID 70147156) is propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate.
What is the SMILES notation for propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate?
The canonical SMILES for propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate is CCCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC=CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate?
The InChIKey is ULMDLCMLVAMIOH-CQOQZXRMSA-N. The full InChI is InChI=1S/C27H44F2O5/c1-4-5-6-13-18-27(28,29)25(32)17-16-22-21(23(30)19-24(22)31)14-11-9-7-8-10-12-15-26(33)34-20(2)3/h12,15,20-22,24,31H,4-11,13-14,16-19H2,1-3H3/t21-,22-,24-/m1/s1.
What are the key properties of propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate?
propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate has a molecular weight of 486.64 g/mol, XLogP of 6.36, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate is sourced from PubChem (CID 70147156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).