(3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one

C15H21NO3 — CID 138979503

IUPAC(3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one
SMILESCC(=O)/C=C/CCCC[C@H]1C(=O)N[C@H]1/C=C/C(C)=O
InChIInChI=1S/C15H21NO3/c1-11(17)7-5-3-4-6-8-13-14(16-15(13)19)10-9-12(2)18/h5,7,9-10,13-14H,3-4,6,8H2,1-2H3,(H,16,19)/b7-5+,10-9+/t13-,14+/m1/s1
InChIKeyAYAIZHMZBGJXBN-UMMIZQDVSA-N
MW263.34 g/mol
LogP1.95
Rot. Bonds8

About (3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one

(3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one (PubChem CID 138979503) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one
PubChem CID138979503
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one
SMILESCC(=O)/C=C/CCCC[C@H]1C(=O)N[C@H]1/C=C/C(C)=O
InChIInChI=1S/C15H21NO3/c1-11(17)7-5-3-4-6-8-13-14(16-15(13)19)10-9-12(2)18/h5,7,9-10,13-14H,3-4,6,8H2,1-2H3,(H,16,19)/b7-5+,10-9+/t13-,14+/m1/s1
InChIKeyAYAIZHMZBGJXBN-UMMIZQDVSA-N
XLogP1.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one?
The IUPAC name of (3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one (CID 138979503) is (3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one is CC(=O)/C=C/CCCC[C@H]1C(=O)N[C@H]1/C=C/C(C)=O.
What is the InChIKey of (3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one?
The InChIKey is AYAIZHMZBGJXBN-UMMIZQDVSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(17)7-5-3-4-6-8-13-14(16-15(13)19)10-9-12(2)18/h5,7,9-10,13-14H,3-4,6,8H2,1-2H3,(H,16,19)/b7-5+,10-9+/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one?
(3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(E)-3-oxobut-1-enyl]-3-[(E)-7-oxooct-5-enyl]azetidin-2-one is sourced from PubChem (CID 138979503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).