2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid

C12H19NO4 — CID 65221514

IUPAC2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid
SMILESCCCC(CN1C(=O)CCCCC1=O)C(=O)O
InChIInChI=1S/C12H19NO4/c1-2-5-9(12(16)17)8-13-10(14)6-3-4-7-11(13)15/h9H,2-8H2,1H3,(H,16,17)
InChIKeyLWZQSHUKACDUQE-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.42
Rot. Bonds5

About 2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid

2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid (PubChem CID 65221514) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid
PubChem CID65221514
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid
SMILESCCCC(CN1C(=O)CCCCC1=O)C(=O)O
InChIInChI=1S/C12H19NO4/c1-2-5-9(12(16)17)8-13-10(14)6-3-4-7-11(13)15/h9H,2-8H2,1H3,(H,16,17)
InChIKeyLWZQSHUKACDUQE-UHFFFAOYSA-N
XLogP1.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid?
The IUPAC name of 2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid (CID 65221514) is 2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid.
What is the SMILES notation for 2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid?
The canonical SMILES for 2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid is CCCC(CN1C(=O)CCCCC1=O)C(=O)O.
What is the InChIKey of 2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid?
The InChIKey is LWZQSHUKACDUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-5-9(12(16)17)8-13-10(14)6-3-4-7-11(13)15/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid?
2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid is sourced from PubChem (CID 65221514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).