5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate

C14H21NO4 — CID 139844258

IUPAC5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCC(C)CCCCOC(=O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C14H21NO4/c1-10(2)6-4-5-9-19-14(18)11(3)15-12(16)7-8-13(15)17/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyUUPYQEMFEWLPCT-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.67
Rot. Bonds7

About 5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate

5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 139844258) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Name5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID139844258
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCC(C)CCCCOC(=O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C14H21NO4/c1-10(2)6-4-5-9-19-14(18)11(3)15-12(16)7-8-13(15)17/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyUUPYQEMFEWLPCT-UHFFFAOYSA-N
XLogP1.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

hexyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
CID 139984645
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
octyl 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 139844277
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
14-methylpentadecyl benzoate
CID 141181298
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850
6-methylheptyl acetate
CID 175958030
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689

Frequently Asked Questions

What is the IUPAC name of 5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of 5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate (CID 139844258) is 5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for 5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for 5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate is CC(C)CCCCOC(=O)C(C)N1C(=O)C=CC1=O.
What is the InChIKey of 5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is UUPYQEMFEWLPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(2)6-4-5-9-19-14(18)11(3)15-12(16)7-8-13(15)17/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of 5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate?
5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 267.32 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexyl 2-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 139844258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).