(2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide

C23H38N2O5 — CID 158626007

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide
SMILESC#CCNC(=O)C(C)CCCCC.CCCCCC(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H19NO4.C11H19NO/c1-3-4-5-6-9(2)12(16)17-13-10(14)7-8-11(13)15;1-4-6-7-8-10(3)11(13)12-9-5-2/h9H,3-8H2,1-2H3;2,10H,4,6-9H2,1,3H3,(H,12,13)
InChIKeyHYPDFJIEGHHXGR-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.76
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide

(2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide (PubChem CID 158626007) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide
PubChem CID158626007
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide
SMILESC#CCNC(=O)C(C)CCCCC.CCCCCC(C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H19NO4.C11H19NO/c1-3-4-5-6-9(2)12(16)17-13-10(14)7-8-11(13)15;1-4-6-7-8-10(3)11(13)12-9-5-2/h9H,3-8H2,1-2H3;2,10H,4,6-9H2,1,3H3,(H,12,13)
InChIKeyHYPDFJIEGHHXGR-UHFFFAOYSA-N
XLogP3.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide (CID 158626007) is (2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide is C#CCNC(=O)C(C)CCCCC.CCCCCC(C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide?
The InChIKey is HYPDFJIEGHHXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4.C11H19NO/c1-3-4-5-6-9(2)12(16)17-13-10(14)7-8-11(13)15;1-4-6-7-8-10(3)11(13)12-9-5-2/h9H,3-8H2,1-2H3;2,10H,4,6-9H2,1,3H3,(H,12,13).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide?
(2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide has a molecular weight of 422.57 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-methylheptanoate;2-methyl-N-prop-2-ynylheptanamide is sourced from PubChem (CID 158626007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).