2-(5-methyl-1,3-dioxan-2-yl)propanal

C8H14O3 — CID 19973604

IUPAC2-(5-methyl-1,3-dioxan-2-yl)propanal
SMILESCC1COC(C(C)C=O)OC1
InChIInChI=1S/C8H14O3/c1-6-4-10-8(11-5-6)7(2)3-9/h3,6-8H,4-5H2,1-2H3
InChIKeyZTLCMDYLCDTQRS-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.83
Rot. Bonds2

About 2-(5-methyl-1,3-dioxan-2-yl)propanal

2-(5-methyl-1,3-dioxan-2-yl)propanal (PubChem CID 19973604) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(5-methyl-1,3-dioxan-2-yl)propanal.

Molecular Properties

Compound Name2-(5-methyl-1,3-dioxan-2-yl)propanal
PubChem CID19973604
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-(5-methyl-1,3-dioxan-2-yl)propanal
SMILESCC1COC(C(C)C=O)OC1
InChIInChI=1S/C8H14O3/c1-6-4-10-8(11-5-6)7(2)3-9/h3,6-8H,4-5H2,1-2H3
InChIKeyZTLCMDYLCDTQRS-UHFFFAOYSA-N
XLogP0.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3-dioxan-2-yl)propanal?
The IUPAC name of 2-(5-methyl-1,3-dioxan-2-yl)propanal (CID 19973604) is 2-(5-methyl-1,3-dioxan-2-yl)propanal.
What is the SMILES notation for 2-(5-methyl-1,3-dioxan-2-yl)propanal?
The canonical SMILES for 2-(5-methyl-1,3-dioxan-2-yl)propanal is CC1COC(C(C)C=O)OC1.
What is the InChIKey of 2-(5-methyl-1,3-dioxan-2-yl)propanal?
The InChIKey is ZTLCMDYLCDTQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6-4-10-8(11-5-6)7(2)3-9/h3,6-8H,4-5H2,1-2H3.
What are the key properties of 2-(5-methyl-1,3-dioxan-2-yl)propanal?
2-(5-methyl-1,3-dioxan-2-yl)propanal has a molecular weight of 158.20 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3-dioxan-2-yl)propanal is sourced from PubChem (CID 19973604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).