9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene

C20H27NO2 — CID 135103504

IUPAC9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESCOc1ccc(/C=C/CN2CCC3(C=C(C)CCO3)CC2)cc1
InChIInChI=1S/C20H27NO2/c1-17-9-15-23-20(16-17)10-13-21(14-11-20)12-3-4-18-5-7-19(22-2)8-6-18/h3-8,16H,9-15H2,1-2H3/b4-3+
InChIKeyXPBCIHPHPVPTBJ-ONEGZZNKSA-N
MW313.44 g/mol
LogP3.91
Rot. Bonds4

About 9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene

9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene (PubChem CID 135103504) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
PubChem CID135103504
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
SMILESCOc1ccc(/C=C/CN2CCC3(C=C(C)CCO3)CC2)cc1
InChIInChI=1S/C20H27NO2/c1-17-9-15-23-20(16-17)10-13-21(14-11-20)12-3-4-18-5-7-19(22-2)8-6-18/h3-8,16H,9-15H2,1-2H3/b4-3+
InChIKeyXPBCIHPHPVPTBJ-ONEGZZNKSA-N
XLogP3.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The IUPAC name of 9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene (CID 135103504) is 9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene.
What is the SMILES notation for 9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The canonical SMILES for 9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene is COc1ccc(/C=C/CN2CCC3(C=C(C)CCO3)CC2)cc1.
What is the InChIKey of 9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
The InChIKey is XPBCIHPHPVPTBJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H27NO2/c1-17-9-15-23-20(16-17)10-13-21(14-11-20)12-3-4-18-5-7-19(22-2)8-6-18/h3-8,16H,9-15H2,1-2H3/b4-3+.
What are the key properties of 9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene?
9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene has a molecular weight of 313.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene is sourced from PubChem (CID 135103504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).