propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate

C24H38F2O4 — CID 58749578

IUPACpropan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCCCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C24H38F2O4/c1-4-5-10-17-24(25,26)22(28)16-14-19-13-15-21(27)20(19)11-8-6-7-9-12-23(29)30-18(2)3/h13,15,18-20H,4-12,14,16-17H2,1-3H3/t19-,20-/m1/s1
InChIKeyPWOJSJGIBHZQQQ-WOJBJXKFSA-N
MW428.56 g/mol
LogP6.21
Rot. Bonds16

About propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate

propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate (PubChem CID 58749578) has the molecular formula C24H38F2O4 and a molecular weight of 428.56 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate
PubChem CID58749578
Molecular FormulaC24H38F2O4
Molecular Weight428.56 g/mol
Exact Mass428.27
IUPAC Namepropan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate
SMILESCCCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C24H38F2O4/c1-4-5-10-17-24(25,26)22(28)16-14-19-13-15-21(27)20(19)11-8-6-7-9-12-23(29)30-18(2)3/h13,15,18-20H,4-12,14,16-17H2,1-3H3/t19-,20-/m1/s1
InChIKeyPWOJSJGIBHZQQQ-WOJBJXKFSA-N
XLogP6.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.21
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate?
The IUPAC name of propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate (CID 58749578) is propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate is CCCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate?
The InChIKey is PWOJSJGIBHZQQQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H38F2O4/c1-4-5-10-17-24(25,26)22(28)16-14-19-13-15-21(27)20(19)11-8-6-7-9-12-23(29)30-18(2)3/h13,15,18-20H,4-12,14,16-17H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate?
propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate has a molecular weight of 428.56 g/mol, XLogP of 6.21, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2S)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopent-3-en-1-yl]heptanoate is sourced from PubChem (CID 58749578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).