4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene

C19H27NO3 — CID 71133111

IUPAC4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene
SMILESCOC1=C(c2cc(C)ccc2C)OCNC12CCC(OC)CC2
InChIInChI=1S/C19H27NO3/c1-13-5-6-14(2)16(11-13)17-18(22-4)19(20-12-23-17)9-7-15(21-3)8-10-19/h5-6,11,15,20H,7-10,12H2,1-4H3
InChIKeyBYRZCVRTDYQFPL-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.52
Rot. Bonds3

About 4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene

4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene (PubChem CID 71133111) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene
PubChem CID71133111
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene
SMILESCOC1=C(c2cc(C)ccc2C)OCNC12CCC(OC)CC2
InChIInChI=1S/C19H27NO3/c1-13-5-6-14(2)16(11-13)17-18(22-4)19(20-12-23-17)9-7-15(21-3)8-10-19/h5-6,11,15,20H,7-10,12H2,1-4H3
InChIKeyBYRZCVRTDYQFPL-UHFFFAOYSA-N
XLogP3.52
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene?
The IUPAC name of 4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene (CID 71133111) is 4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene?
The canonical SMILES for 4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene is COC1=C(c2cc(C)ccc2C)OCNC12CCC(OC)CC2.
What is the InChIKey of 4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene?
The InChIKey is BYRZCVRTDYQFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13-5-6-14(2)16(11-13)17-18(22-4)19(20-12-23-17)9-7-15(21-3)8-10-19/h5-6,11,15,20H,7-10,12H2,1-4H3.
What are the key properties of 4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene?
4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene has a molecular weight of 317.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-5,9-dimethoxy-3-oxa-1-azaspiro[5.5]undec-4-ene is sourced from PubChem (CID 71133111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).