methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate

C21H31F2NO4 — CID 118896801

IUPACmethyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCC(F)(F)C(O)/C=C/C1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H31F2NO4/c1-3-4-8-15-21(22,23)18(25)13-11-17-12-14-19(26)24(17)16-9-6-5-7-10-20(27)28-2/h11,13,17-18,25H,3,5-7,9-10,12,14-16H2,1-2H3/b13-11+
InChIKeyGWSXPSKJHVHHLX-ACCUITESSA-N
MW399.48 g/mol
LogP3.46
Rot. Bonds11

About methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate

methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 118896801) has the molecular formula C21H31F2NO4 and a molecular weight of 399.48 g/mol. Its IUPAC name is methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID118896801
Molecular FormulaC21H31F2NO4
Molecular Weight399.48 g/mol
Exact Mass399.22
IUPAC Namemethyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CCC(F)(F)C(O)/C=C/C1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H31F2NO4/c1-3-4-8-15-21(22,23)18(25)13-11-17-12-14-19(26)24(17)16-9-6-5-7-10-20(27)28-2/h11,13,17-18,25H,3,5-7,9-10,12,14-16H2,1-2H3/b13-11+
InChIKeyGWSXPSKJHVHHLX-ACCUITESSA-N
XLogP3.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 118896801) is methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is CCC#CCC(F)(F)C(O)/C=C/C1CCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is GWSXPSKJHVHHLX-ACCUITESSA-N. The full InChI is InChI=1S/C21H31F2NO4/c1-3-4-8-15-21(22,23)18(25)13-11-17-12-14-19(26)24(17)16-9-6-5-7-10-20(27)28-2/h11,13,17-18,25H,3,5-7,9-10,12,14-16H2,1-2H3/b13-11+.
What are the key properties of methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 399.48 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(E)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 118896801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).