3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one

C15H25NO2 — CID 146355698

IUPAC3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one
SMILESCC/C=C(/C)NC(C)C1=C(OCCCC)CC1=O
InChIInChI=1S/C15H25NO2/c1-5-7-9-18-14-10-13(17)15(14)12(4)16-11(3)8-6-2/h8,12,16H,5-7,9-10H2,1-4H3/b11-8-
InChIKeyXYNRUUPVBDJYLA-FLIBITNWSA-N
MW251.37 g/mol
LogP3.32
Rot. Bonds8

About 3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one

3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one (PubChem CID 146355698) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one
PubChem CID146355698
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one
SMILESCC/C=C(/C)NC(C)C1=C(OCCCC)CC1=O
InChIInChI=1S/C15H25NO2/c1-5-7-9-18-14-10-13(17)15(14)12(4)16-11(3)8-6-2/h8,12,16H,5-7,9-10H2,1-4H3/b11-8-
InChIKeyXYNRUUPVBDJYLA-FLIBITNWSA-N
XLogP3.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one?
The IUPAC name of 3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one (CID 146355698) is 3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one.
What is the SMILES notation for 3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one?
The canonical SMILES for 3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one is CC/C=C(/C)NC(C)C1=C(OCCCC)CC1=O.
What is the InChIKey of 3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one?
The InChIKey is XYNRUUPVBDJYLA-FLIBITNWSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-7-9-18-14-10-13(17)15(14)12(4)16-11(3)8-6-2/h8,12,16H,5-7,9-10H2,1-4H3/b11-8-.
What are the key properties of 3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one?
3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one has a molecular weight of 251.37 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-[1-[[(Z)-pent-2-en-2-yl]amino]ethyl]cyclobut-2-en-1-one is sourced from PubChem (CID 146355698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).