(2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane

C27H64N2O9 — CID 157087840

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane
SMILESC.C.C.C.C.C.CCC(=O)CCCOCCCO.CN.O=C(CCCOCCCO)ON1C(=O)CCC1=O
InChIInChI=1S/C11H17NO6.C9H18O3.CH5N.6CH4/c13-6-2-8-17-7-1-3-11(16)18-12-9(14)4-5-10(12)15;1-2-9(11)5-3-7-12-8-4-6-10;1-2;;;;;;/h13H,1-8H2;10H,2-8H2,1H3;2H2,1H3;6*1H4
InChIKeyAEHJFZXJPYLSQM-UHFFFAOYSA-N
MW560.81 g/mol
LogP4.31
Rot. Bonds16

About (2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane

(2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane (PubChem CID 157087840) has the molecular formula C27H64N2O9 and a molecular weight of 560.81 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane
PubChem CID157087840
Molecular FormulaC27H64N2O9
Molecular Weight560.81 g/mol
Exact Mass560.46
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane
SMILESC.C.C.C.C.C.CCC(=O)CCCOCCCO.CN.O=C(CCCOCCCO)ON1C(=O)CCC1=O
InChIInChI=1S/C11H17NO6.C9H18O3.CH5N.6CH4/c13-6-2-8-17-7-1-3-11(16)18-12-9(14)4-5-10(12)15;1-2-9(11)5-3-7-12-8-4-6-10;1-2;;;;;;/h13H,1-8H2;10H,2-8H2,1H3;2H2,1H3;6*1H4
InChIKeyAEHJFZXJPYLSQM-UHFFFAOYSA-N
XLogP4.31
TPSA165.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.81
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;formaldehyde;1-hydroxypentan-3-one;methanamine;methane
CID 157237929
(2,5-dioxopyrrolidin-1-yl) 5-oxoheptanoate
CID 87104242
(2,5-dioxopyrrolidin-1-yl) 3-[2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]methyl]-3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)propoxy]propanoate
CID 89137202
(2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one
CID 167636990
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxypropoxy]propyl] butanedioate
CID 160965855
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethoxy]ethyl] pentanedioate
CID 162161895
(2,5-dioxopyrrolidin-1-yl) 4-(3-oxopropoxy)butanoate
CID 139256325
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methane
CID 161065526
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-(3-ethoxypropoxy)ethyl] butanedioate
CID 58559852
10-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) decanedioate
CID 174881111
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-propyl pentanedioate
CID 88545010
(2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate
CID 163776671

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane (CID 157087840) is (2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane is C.C.C.C.C.C.CCC(=O)CCCOCCCO.CN.O=C(CCCOCCCO)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane?
The InChIKey is AEHJFZXJPYLSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6.C9H18O3.CH5N.6CH4/c13-6-2-8-17-7-1-3-11(16)18-12-9(14)4-5-10(12)15;1-2-9(11)5-3-7-12-8-4-6-10;1-2;;;;;;/h13H,1-8H2;10H,2-8H2,1H3;2H2,1H3;6*1H4.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane?
(2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane has a molecular weight of 560.81 g/mol, XLogP of 4.31, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(3-hydroxypropoxy)butanoate;6-(3-hydroxypropoxy)hexan-3-one;methanamine;methane is sourced from PubChem (CID 157087840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).