2-(2,7-dioxoazepan-1-yl)pentanedioic acid

C11H15NO6 — CID 60829501

IUPAC2-(2,7-dioxoazepan-1-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C11H15NO6/c13-8-3-1-2-4-9(14)12(8)7(11(17)18)5-6-10(15)16/h7H,1-6H2,(H,15,16)(H,17,18)
InChIKeyCVLQEGAKGXZNCP-UHFFFAOYSA-N
MW257.24 g/mol
LogP0.23
Rot. Bonds5

About 2-(2,7-dioxoazepan-1-yl)pentanedioic acid

2-(2,7-dioxoazepan-1-yl)pentanedioic acid (PubChem CID 60829501) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-(2,7-dioxoazepan-1-yl)pentanedioic acid.

Molecular Properties

Compound Name2-(2,7-dioxoazepan-1-yl)pentanedioic acid
PubChem CID60829501
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-(2,7-dioxoazepan-1-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C11H15NO6/c13-8-3-1-2-4-9(14)12(8)7(11(17)18)5-6-10(15)16/h7H,1-6H2,(H,15,16)(H,17,18)
InChIKeyCVLQEGAKGXZNCP-UHFFFAOYSA-N
XLogP0.23
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)pentanedioic acid?
The IUPAC name of 2-(2,7-dioxoazepan-1-yl)pentanedioic acid (CID 60829501) is 2-(2,7-dioxoazepan-1-yl)pentanedioic acid.
What is the SMILES notation for 2-(2,7-dioxoazepan-1-yl)pentanedioic acid?
The canonical SMILES for 2-(2,7-dioxoazepan-1-yl)pentanedioic acid is O=C(O)CCC(C(=O)O)N1C(=O)CCCCC1=O.
What is the InChIKey of 2-(2,7-dioxoazepan-1-yl)pentanedioic acid?
The InChIKey is CVLQEGAKGXZNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6/c13-8-3-1-2-4-9(14)12(8)7(11(17)18)5-6-10(15)16/h7H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-(2,7-dioxoazepan-1-yl)pentanedioic acid?
2-(2,7-dioxoazepan-1-yl)pentanedioic acid has a molecular weight of 257.24 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dioxoazepan-1-yl)pentanedioic acid is sourced from PubChem (CID 60829501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).