2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid

C11H17NO5 — CID 55075904

IUPAC2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C11H17NO5/c1-17-7-6-8(11(15)16)12-9(13)4-2-3-5-10(12)14/h8H,2-7H2,1H3,(H,15,16)
InChIKeyQPBMDGFUZCNZKT-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.41
Rot. Bonds5

About 2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid

2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid (PubChem CID 55075904) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid
PubChem CID55075904
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C11H17NO5/c1-17-7-6-8(11(15)16)12-9(13)4-2-3-5-10(12)14/h8H,2-7H2,1H3,(H,15,16)
InChIKeyQPBMDGFUZCNZKT-UHFFFAOYSA-N
XLogP0.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.41
H-Bond Donors ≤ 51
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)-4-methoxybutanoic acid?
The IUPAC name of 2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid (CID 55075904) is 2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid?
The canonical SMILES for 2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid is COCCC(C(=O)O)N1C(=O)CCCCC1=O.
What is the InChIKey of 2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid?
The InChIKey is QPBMDGFUZCNZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-17-7-6-8(11(15)16)12-9(13)4-2-3-5-10(12)14/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid?
2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid is sourced from PubChem (CID 55075904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).