propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate

C27H44F2O5 — CID 59958131

IUPACpropan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate
SMILESCCCCCCC(F)(F)C(=O)/C=C/[C@H]1C(O)CC(=O)C1CCCCCCCCC(=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/h16-17,20-22,24,31H,4-15,18-19H2,1-3H3/b17-16+/t21?,22-,24?/m1/s1
InChIKeyPCUIYAINNJFBCA-MPICJODFSA-N
MW486.64 g/mol
LogP6.36
Rot. Bonds18

About propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate

propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate (PubChem CID 59958131) has the molecular formula C27H44F2O5 and a molecular weight of 486.64 g/mol. Its IUPAC name is propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate.

Molecular Properties

Compound Namepropan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate
PubChem CID59958131
Molecular FormulaC27H44F2O5
Molecular Weight486.64 g/mol
Exact Mass486.32
IUPAC Namepropan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate
SMILESCCCCCCC(F)(F)C(=O)/C=C/[C@H]1C(O)CC(=O)C1CCCCCCCCC(=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/h16-17,20-22,24,31H,4-15,18-19H2,1-3H3/b17-16+/t21?,22-,24?/m1/s1
InChIKeyPCUIYAINNJFBCA-MPICJODFSA-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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate?
The IUPAC name of propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate (CID 59958131) is propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate.
What is the SMILES notation for propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate?
The canonical SMILES for propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate is CCCCCCC(F)(F)C(=O)/C=C/[C@H]1C(O)CC(=O)C1CCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate?
The InChIKey is PCUIYAINNJFBCA-MPICJODFSA-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/h16-17,20-22,24,31H,4-15,18-19H2,1-3H3/b17-16+/t21?,22-,24?/m1/s1.
What are the key properties of propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate?
propan-2-yl 9-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate 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-[(2R)-2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-3-hydroxy-5-oxocyclopentyl]nonanoate is sourced from PubChem (CID 59958131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).