(E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal

C9H15NO3 — CID 118656995

IUPAC(E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal
SMILESC/C(C=O)=C\CC1OCC(N)CO1
InChIInChI=1S/C9H15NO3/c1-7(4-11)2-3-9-12-5-8(10)6-13-9/h2,4,8-9H,3,5-6,10H2,1H3/b7-2+
InChIKeyZOILZNIBCOHCIC-FARCUNLSSA-N
MW185.22 g/mol
LogP0.22
Rot. Bonds3

About (E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal

(E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal (PubChem CID 118656995) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal
PubChem CID118656995
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal
SMILESC/C(C=O)=C\CC1OCC(N)CO1
InChIInChI=1S/C9H15NO3/c1-7(4-11)2-3-9-12-5-8(10)6-13-9/h2,4,8-9H,3,5-6,10H2,1H3/b7-2+
InChIKeyZOILZNIBCOHCIC-FARCUNLSSA-N
XLogP0.22
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal?
The IUPAC name of (E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal (CID 118656995) is (E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal.
What is the SMILES notation for (E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal?
The canonical SMILES for (E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal is C/C(C=O)=C\CC1OCC(N)CO1.
What is the InChIKey of (E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal?
The InChIKey is ZOILZNIBCOHCIC-FARCUNLSSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(4-11)2-3-9-12-5-8(10)6-13-9/h2,4,8-9H,3,5-6,10H2,1H3/b7-2+.
What are the key properties of (E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal?
(E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal has a molecular weight of 185.22 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal is sourced from PubChem (CID 118656995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).