5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal

C12H17NO5 — CID 146388299

IUPAC5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal
SMILESCOCO[C@H]1C(=O)N(COC)C1C=CC=CC=O
InChIInChI=1S/C12H17NO5/c1-16-8-13-10(6-4-3-5-7-14)11(12(13)15)18-9-17-2/h3-7,10-11H,8-9H2,1-2H3/t10?,11-/m1/s1
InChIKeyFIIBAMUIQAFTHF-RRKGBCIJSA-N
MW255.27 g/mol
LogP0.10
Rot. Bonds8

About 5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal

5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal (PubChem CID 146388299) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal.

Molecular Properties

Compound Name5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal
PubChem CID146388299
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal
SMILESCOCO[C@H]1C(=O)N(COC)C1C=CC=CC=O
InChIInChI=1S/C12H17NO5/c1-16-8-13-10(6-4-3-5-7-14)11(12(13)15)18-9-17-2/h3-7,10-11H,8-9H2,1-2H3/t10?,11-/m1/s1
InChIKeyFIIBAMUIQAFTHF-RRKGBCIJSA-N
XLogP0.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal?
The IUPAC name of 5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal (CID 146388299) is 5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal.
What is the SMILES notation for 5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal?
The canonical SMILES for 5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal is COCO[C@H]1C(=O)N(COC)C1C=CC=CC=O.
What is the InChIKey of 5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal?
The InChIKey is FIIBAMUIQAFTHF-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H17NO5/c1-16-8-13-10(6-4-3-5-7-14)11(12(13)15)18-9-17-2/h3-7,10-11H,8-9H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of 5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal?
5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal has a molecular weight of 255.27 g/mol, XLogP of 0.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(methoxymethoxy)-1-(methoxymethyl)-4-oxoazetidin-2-yl]penta-2,4-dienal is sourced from PubChem (CID 146388299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).