methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate

C22H36F2O3 — CID 70658829

IUPACmethyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)/C=C/[C@H]1CC[C@H](C)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C22H36F2O3/c1-4-5-16-22(23,24)20(25)15-14-18-13-12-17(2)19(18)10-8-6-7-9-11-21(26)27-3/h14-15,17-19H,4-13,16H2,1-3H3/b15-14+/t17-,18+,19-/m0/s1
InChIKeyPMSTWOKIVLVTIN-YWHJBLDPSA-N
MW386.52 g/mol
LogP6.11
Rot. Bonds13

About methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate

methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate (PubChem CID 70658829) has the molecular formula C22H36F2O3 and a molecular weight of 386.52 g/mol. Its IUPAC name is methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate
PubChem CID70658829
Molecular FormulaC22H36F2O3
Molecular Weight386.52 g/mol
Exact Mass386.26
IUPAC Namemethyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)/C=C/[C@H]1CC[C@H](C)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C22H36F2O3/c1-4-5-16-22(23,24)20(25)15-14-18-13-12-17(2)19(18)10-8-6-7-9-11-21(26)27-3/h14-15,17-19H,4-13,16H2,1-3H3/b15-14+/t17-,18+,19-/m0/s1
InChIKeyPMSTWOKIVLVTIN-YWHJBLDPSA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate (CID 70658829) is methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate is CCCCC(F)(F)C(=O)/C=C/[C@H]1CC[C@H](C)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate?
The InChIKey is PMSTWOKIVLVTIN-YWHJBLDPSA-N. The full InChI is InChI=1S/C22H36F2O3/c1-4-5-16-22(23,24)20(25)15-14-18-13-12-17(2)19(18)10-8-6-7-9-11-21(26)27-3/h14-15,17-19H,4-13,16H2,1-3H3/b15-14+/t17-,18+,19-/m0/s1.
What are the key properties of methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate?
methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate has a molecular weight of 386.52 g/mol, XLogP of 6.11, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R,5S)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-methylcyclopentyl]heptanoate is sourced from PubChem (CID 70658829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).