2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal

C13H22O3 — CID 23252952

IUPAC2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal
SMILESCC=C(C=O)CCC1(C)OCC(C)(C)CO1
InChIInChI=1S/C13H22O3/c1-5-11(8-14)6-7-13(4)15-9-12(2,3)10-16-13/h5,8H,6-7,9-10H2,1-4H3
InChIKeyKWLYGKYRMJJFCA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds4

About 2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal

2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal (PubChem CID 23252952) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal.

Molecular Properties

Compound Name2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal
PubChem CID23252952
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal
SMILESCC=C(C=O)CCC1(C)OCC(C)(C)CO1
InChIInChI=1S/C13H22O3/c1-5-11(8-14)6-7-13(4)15-9-12(2,3)10-16-13/h5,8H,6-7,9-10H2,1-4H3
InChIKeyKWLYGKYRMJJFCA-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-Dimethoxycyclohexene-1-carbaldehyde
CID 12782331
2-[2-(4-Methylpent-3-enyl)-1,3-dioxan-2-yl]acetaldehyde
CID 14271334

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal?
The IUPAC name of 2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal (CID 23252952) is 2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal.
What is the SMILES notation for 2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal?
The canonical SMILES for 2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal is CC=C(C=O)CCC1(C)OCC(C)(C)CO1.
What is the InChIKey of 2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal?
The InChIKey is KWLYGKYRMJJFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-11(8-14)6-7-13(4)15-9-12(2,3)10-16-13/h5,8H,6-7,9-10H2,1-4H3.
What are the key properties of 2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal?
2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal has a molecular weight of 226.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]but-2-enal is sourced from PubChem (CID 23252952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).