1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C15H25NO2 — CID 170117047

IUPAC1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESC/C=C(\C=C(\OCC)C(C)C)C12CNC(CO1)C2
InChIInChI=1S/C15H25NO2/c1-5-12(7-14(11(3)4)17-6-2)15-8-13(9-18-15)16-10-15/h5,7,11,13,16H,6,8-10H2,1-4H3/b12-5+,14-7+
InChIKeyIVCLEINRVJJYHF-HDNZRFSASA-N
MW251.37 g/mol
LogP2.64
Rot. Bonds5

About 1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 170117047) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID170117047
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESC/C=C(\C=C(\OCC)C(C)C)C12CNC(CO1)C2
InChIInChI=1S/C15H25NO2/c1-5-12(7-14(11(3)4)17-6-2)15-8-13(9-18-15)16-10-15/h5,7,11,13,16H,6,8-10H2,1-4H3/b12-5+,14-7+
InChIKeyIVCLEINRVJJYHF-HDNZRFSASA-N
XLogP2.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 170117047) is 1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is C/C=C(\C=C(\OCC)C(C)C)C12CNC(CO1)C2.
What is the InChIKey of 1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is IVCLEINRVJJYHF-HDNZRFSASA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-12(7-14(11(3)4)17-6-2)15-8-13(9-18-15)16-10-15/h5,7,11,13,16H,6,8-10H2,1-4H3/b12-5+,14-7+.
What are the key properties of 1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 251.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 170117047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).