1-(2,2-dimethoxyethyl)azepane-2,7-dione

C10H17NO4 — CID 60976210

IUPAC1-(2,2-dimethoxyethyl)azepane-2,7-dione
SMILESCOC(CN1C(=O)CCCCC1=O)OC
InChIInChI=1S/C10H17NO4/c1-14-10(15-2)7-11-8(12)5-3-4-6-9(11)13/h10H,3-7H2,1-2H3
InChIKeyMDEFOVTWGGSEPE-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.53
Rot. Bonds4

About 1-(2,2-dimethoxyethyl)azepane-2,7-dione

1-(2,2-dimethoxyethyl)azepane-2,7-dione (PubChem CID 60976210) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)azepane-2,7-dione
PubChem CID60976210
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name1-(2,2-dimethoxyethyl)azepane-2,7-dione
SMILESCOC(CN1C(=O)CCCCC1=O)OC
InChIInChI=1S/C10H17NO4/c1-14-10(15-2)7-11-8(12)5-3-4-6-9(11)13/h10H,3-7H2,1-2H3
InChIKeyMDEFOVTWGGSEPE-UHFFFAOYSA-N
XLogP0.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethoxyethyl)morpholine-3,5-dione
CID 60976068
1-[(2S)-2-aminopropyl]piperidine-2,6-dione
CID 93050253
1-[3-methoxy-2-(propylamino)propyl]azepane-2,7-dione
CID 107506115
1-(2-ethoxy-2-methoxyethyl)pyrrolidin-2-one
CID 155174816
1-methoxyazepane-2,7-dione
CID 134892605
2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid
CID 65221514
1-[2-(2,2-dimethoxyethylamino)propyl]pyrrolidin-2-one
CID 63696542
1-(4-hydroxy-2-methylbutyl)piperidine-2,6-dione
CID 66107801
1-[(2S)-2-aminopropyl]pyrrolidine-2,5-dione
CID 30813187
1-(3-amino-2-hydroxypropyl)piperidine-2,6-dione
CID 43447638
1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]piperidine-2,6-dione
CID 59677773
1-[2-cyclopropyl-2-(methylamino)ethyl]piperidine-2,6-dione
CID 63914391

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)azepane-2,7-dione?
The IUPAC name of 1-(2,2-dimethoxyethyl)azepane-2,7-dione (CID 60976210) is 1-(2,2-dimethoxyethyl)azepane-2,7-dione.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)azepane-2,7-dione?
The canonical SMILES for 1-(2,2-dimethoxyethyl)azepane-2,7-dione is COC(CN1C(=O)CCCCC1=O)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)azepane-2,7-dione?
The InChIKey is MDEFOVTWGGSEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-14-10(15-2)7-11-8(12)5-3-4-6-9(11)13/h10H,3-7H2,1-2H3.
What are the key properties of 1-(2,2-dimethoxyethyl)azepane-2,7-dione?
1-(2,2-dimethoxyethyl)azepane-2,7-dione has a molecular weight of 215.25 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)azepane-2,7-dione is sourced from PubChem (CID 60976210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).