4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one

C22H31NO2 — CID 91201698

IUPAC4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one
SMILESC=C(C)C(=O)C(=CC)C=C(C(=C)N1CCOCC1)C(C)=CC=CCC
InChIInChI=1S/C22H31NO2/c1-7-9-10-11-18(5)21(16-20(8-2)22(24)17(3)4)19(6)23-12-14-25-15-13-23/h8-11,16H,3,6-7,12-15H2,1-2,4-5H3
InChIKeyGXTFUHGVKYZLPF-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.76
Rot. Bonds8

About 4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one

4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one (PubChem CID 91201698) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one.

Molecular Properties

Compound Name4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one
PubChem CID91201698
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one
SMILESC=C(C)C(=O)C(=CC)C=C(C(=C)N1CCOCC1)C(C)=CC=CCC
InChIInChI=1S/C22H31NO2/c1-7-9-10-11-18(5)21(16-20(8-2)22(24)17(3)4)19(6)23-12-14-25-15-13-23/h8-11,16H,3,6-7,12-15H2,1-2,4-5H3
InChIKeyGXTFUHGVKYZLPF-UHFFFAOYSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one?
The IUPAC name of 4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one (CID 91201698) is 4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one.
What is the SMILES notation for 4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one?
The canonical SMILES for 4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one is C=C(C)C(=O)C(=CC)C=C(C(=C)N1CCOCC1)C(C)=CC=CCC.
What is the InChIKey of 4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one?
The InChIKey is GXTFUHGVKYZLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-7-9-10-11-18(5)21(16-20(8-2)22(24)17(3)4)19(6)23-12-14-25-15-13-23/h8-11,16H,3,6-7,12-15H2,1-2,4-5H3.
What are the key properties of 4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one?
4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one has a molecular weight of 341.50 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylidene-2,7-dimethyl-6-(1-morpholin-4-ylethenyl)dodeca-1,5,7,9-tetraen-3-one is sourced from PubChem (CID 91201698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).