2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial

C16H25NO5 — CID 143238638

IUPAC2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial
SMILESCCC1C(=O)NC2(C(O)C(C=O)CCCC=O)C(C)OC12C
InChIInChI=1S/C16H25NO5/c1-4-12-14(21)17-16(10(2)22-15(12,16)3)13(20)11(9-19)7-5-6-8-18/h8-13,20H,4-7H2,1-3H3,(H,17,21)
InChIKeyBNIOJTKQWODGLD-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.60
Rot. Bonds8

About 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial

2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial (PubChem CID 143238638) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial.

Molecular Properties

Compound Name2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial
PubChem CID143238638
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial
SMILESCCC1C(=O)NC2(C(O)C(C=O)CCCC=O)C(C)OC12C
InChIInChI=1S/C16H25NO5/c1-4-12-14(21)17-16(10(2)22-15(12,16)3)13(20)11(9-19)7-5-6-8-18/h8-13,20H,4-7H2,1-3H3,(H,17,21)
InChIKeyBNIOJTKQWODGLD-UHFFFAOYSA-N
XLogP0.60
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial?
The IUPAC name of 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial (CID 143238638) is 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial.
What is the SMILES notation for 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial?
The canonical SMILES for 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial is CCC1C(=O)NC2(C(O)C(C=O)CCCC=O)C(C)OC12C.
What is the InChIKey of 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial?
The InChIKey is BNIOJTKQWODGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-4-12-14(21)17-16(10(2)22-15(12,16)3)13(20)11(9-19)7-5-6-8-18/h8-13,20H,4-7H2,1-3H3,(H,17,21).
What are the key properties of 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial?
2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial has a molecular weight of 311.38 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial is sourced from PubChem (CID 143238638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).