ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one

C22H43NO2 — CID 153330466

IUPACethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
SMILESC=C(/C=C(\C=C/C)CCC(C)=O)OC1CC(NC)C1.CC.CC.CC
InChIInChI=1S/C16H25NO2.3C2H6/c1-5-6-14(8-7-12(2)18)9-13(3)19-16-10-15(11-16)17-4;3*1-2/h5-6,9,15-17H,3,7-8,10-11H2,1-2,4H3;3*1-2H3/b6-5-,14-9+;;;
InChIKeyZFNVPUOIVCRUOU-JCKXRUQUSA-N
MW353.59 g/mol
LogP6.22
Rot. Bonds8

About ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one

ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one (PubChem CID 153330466) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one.

Molecular Properties

Compound Nameethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
PubChem CID153330466
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Nameethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
SMILESC=C(/C=C(\C=C/C)CCC(C)=O)OC1CC(NC)C1.CC.CC.CC
InChIInChI=1S/C16H25NO2.3C2H6/c1-5-6-14(8-7-12(2)18)9-13(3)19-16-10-15(11-16)17-4;3*1-2/h5-6,9,15-17H,3,7-8,10-11H2,1-2,4H3;3*1-2H3/b6-5-,14-9+;;;
InChIKeyZFNVPUOIVCRUOU-JCKXRUQUSA-N
XLogP6.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.22
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 ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
The IUPAC name of ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one (CID 153330466) is ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one.
What is the SMILES notation for ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
The canonical SMILES for ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one is C=C(/C=C(\C=C/C)CCC(C)=O)OC1CC(NC)C1.CC.CC.CC.
What is the InChIKey of ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
The InChIKey is ZFNVPUOIVCRUOU-JCKXRUQUSA-N. The full InChI is InChI=1S/C16H25NO2.3C2H6/c1-5-6-14(8-7-12(2)18)9-13(3)19-16-10-15(11-16)17-4;3*1-2/h5-6,9,15-17H,3,7-8,10-11H2,1-2,4H3;3*1-2H3/b6-5-,14-9+;;;.
What are the key properties of ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one has a molecular weight of 353.59 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z)-7-[3-(methylamino)cyclobutyl]oxy-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one is sourced from PubChem (CID 153330466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).