3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate

C20H33NO4 — CID 69337117

IUPAC3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESCC(C)CCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H33NO4/c1-17(2)14-16-25-20(24)11-9-7-5-3-4-6-8-10-15-21-18(22)12-13-19(21)23/h12-13,17H,3-11,14-16H2,1-2H3
InChIKeyVMYCCNFRXJWITB-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.01
Rot. Bonds14

About 3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate

3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate (PubChem CID 69337117) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate.

Molecular Properties

Compound Name3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
PubChem CID69337117
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESCC(C)CCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H33NO4/c1-17(2)14-16-25-20(24)11-9-7-5-3-4-6-8-10-15-21-18(22)12-13-19(21)23/h12-13,17H,3-11,14-16H2,1-2H3
InChIKeyVMYCCNFRXJWITB-UHFFFAOYSA-N
XLogP4.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The IUPAC name of 3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate (CID 69337117) is 3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate.
What is the SMILES notation for 3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The canonical SMILES for 3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate is CC(C)CCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The InChIKey is VMYCCNFRXJWITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-17(2)14-16-25-20(24)11-9-7-5-3-4-6-8-10-15-21-18(22)12-13-19(21)23/h12-13,17H,3-11,14-16H2,1-2H3.
What are the key properties of 3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate has a molecular weight of 351.49 g/mol, XLogP of 4.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 11-(2,5-dioxopyrrol-1-yl)undecanoate is sourced from PubChem (CID 69337117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).