5-(2,7-dioxoazepan-1-yl)hexanoic acid

C12H19NO4 — CID 82846685

IUPAC5-(2,7-dioxoazepan-1-yl)hexanoic acid
SMILESCC(CCCC(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C12H19NO4/c1-9(5-4-8-12(16)17)13-10(14)6-2-3-7-11(13)15/h9H,2-8H2,1H3,(H,16,17)
InChIKeyBQOITAPQAPAKAT-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.56
Rot. Bonds5

About 5-(2,7-dioxoazepan-1-yl)hexanoic acid

5-(2,7-dioxoazepan-1-yl)hexanoic acid (PubChem CID 82846685) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(2,7-dioxoazepan-1-yl)hexanoic acid.

Molecular Properties

Compound Name5-(2,7-dioxoazepan-1-yl)hexanoic acid
PubChem CID82846685
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-(2,7-dioxoazepan-1-yl)hexanoic acid
SMILESCC(CCCC(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C12H19NO4/c1-9(5-4-8-12(16)17)13-10(14)6-2-3-7-11(13)15/h9H,2-8H2,1H3,(H,16,17)
InChIKeyBQOITAPQAPAKAT-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-oxopiperidin-1-yl)hexanoic acid
CID 82847597
2-(2,7-dioxoazepan-1-yl)pentanedioic acid
CID 60829501
5-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 23174647
2-(2,7-dioxoazepan-1-yl)propanoic acid
CID 43446708
5-(1,3-dioxoisoindol-2-yl)hexanoic acid
CID 15847422
1-pentan-2-ylpiperidine-2,6-dione
CID 130638251
5-(2,5-dioxo-3-phenylpyrrolidin-1-yl)hexanoic acid
CID 82846688
5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid
CID 163404269
6-(3,5-dioxomorpholin-4-yl)-2-methylheptanoic acid
CID 65285337
11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid
CID 87163982
2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid
CID 55075904
1-hydroxypyrrolidine-2,5-dione;16-methylheptadecanoic acid
CID 175876863

Frequently Asked Questions

What is the IUPAC name of 5-(2,7-dioxoazepan-1-yl)hexanoic acid?
The IUPAC name of 5-(2,7-dioxoazepan-1-yl)hexanoic acid (CID 82846685) is 5-(2,7-dioxoazepan-1-yl)hexanoic acid.
What is the SMILES notation for 5-(2,7-dioxoazepan-1-yl)hexanoic acid?
The canonical SMILES for 5-(2,7-dioxoazepan-1-yl)hexanoic acid is CC(CCCC(=O)O)N1C(=O)CCCCC1=O.
What is the InChIKey of 5-(2,7-dioxoazepan-1-yl)hexanoic acid?
The InChIKey is BQOITAPQAPAKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-9(5-4-8-12(16)17)13-10(14)6-2-3-7-11(13)15/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 5-(2,7-dioxoazepan-1-yl)hexanoic acid?
5-(2,7-dioxoazepan-1-yl)hexanoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,7-dioxoazepan-1-yl)hexanoic acid is sourced from PubChem (CID 82846685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).