(2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane)

C54H94F2N2O7 — CID 162029773

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane)
SMILESC.CCC(C)CC.CCC(CC)NC(=O)CCCCC(=O)C1(F)C#CCCCCC1.CCCCC.CCCCC.O=C(CCCCC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O
InChIInChI=1S/C19H30FNO2.C18H22FNO5.C6H14.2C5H12.CH4/c1-3-16(4-2)21-18(23)13-9-8-12-17(22)19(20)14-10-6-5-7-11-15-19;19-18(12-6-2-1-3-7-13-18)14(21)8-4-5-9-17(24)25-20-15(22)10-11-16(20)23;1-4-6(3)5-2;2*1-3-5-4-2;/h16H,3-10,12-14H2,1-2H3,(H,21,23);1-6,8-12H2;6H,4-5H2,1-3H3;2*3-5H2,1-2H3;1H4
InChIKeyYVWCBHMYLNCYLE-UHFFFAOYSA-N
MW921.35 g/mol
LogP13.97
Rot. Bonds22

About (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane)

(2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane) (PubChem CID 162029773) has the molecular formula C54H94F2N2O7 and a molecular weight of 921.35 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane).

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane)
PubChem CID162029773
Molecular FormulaC54H94F2N2O7
Molecular Weight921.35 g/mol
Exact Mass920.70
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane)
SMILESC.CCC(C)CC.CCC(CC)NC(=O)CCCCC(=O)C1(F)C#CCCCCC1.CCCCC.CCCCC.O=C(CCCCC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O
InChIInChI=1S/C19H30FNO2.C18H22FNO5.C6H14.2C5H12.CH4/c1-3-16(4-2)21-18(23)13-9-8-12-17(22)19(20)14-10-6-5-7-11-15-19;19-18(12-6-2-1-3-7-13-18)14(21)8-4-5-9-17(24)25-20-15(22)10-11-16(20)23;1-4-6(3)5-2;2*1-3-5-4-2;/h16H,3-10,12-14H2,1-2H3,(H,21,23);1-6,8-12H2;6H,4-5H2,1-3H3;2*3-5H2,1-2H3;1H4
InChIKeyYVWCBHMYLNCYLE-UHFFFAOYSA-N
XLogP13.97
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.35
LogP ≤ 513.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane)?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane) (CID 162029773) is (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane).
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane)?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane) is C.CCC(C)CC.CCC(CC)NC(=O)CCCCC(=O)C1(F)C#CCCCCC1.CCCCC.CCCCC.O=C(CCCCC(=O)C1(F)C#CCCCCC1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane)?
The InChIKey is YVWCBHMYLNCYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FNO2.C18H22FNO5.C6H14.2C5H12.CH4/c1-3-16(4-2)21-18(23)13-9-8-12-17(22)19(20)14-10-6-5-7-11-15-19;19-18(12-6-2-1-3-7-13-18)14(21)8-4-5-9-17(24)25-20-15(22)10-11-16(20)23;1-4-6(3)5-2;2*1-3-5-4-2;/h16H,3-10,12-14H2,1-2H3,(H,21,23);1-6,8-12H2;6H,4-5H2,1-3H3;2*3-5H2,1-2H3;1H4.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane)?
(2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane) has a molecular weight of 921.35 g/mol, XLogP of 13.97, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-(1-fluorocyclooct-2-yn-1-yl)-6-oxohexanoate;6-(1-fluorocyclooct-2-yn-1-yl)-6-oxo-N-pentan-3-ylhexanamide;methane;3-methylpentane;bis(pentane) is sourced from PubChem (CID 162029773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).