2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde

C7H12O3 — CID 146165042

IUPAC2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde
SMILESCC1(CC=O)OCCCO1
InChIInChI=1S/C7H12O3/c1-7(3-4-8)9-5-2-6-10-7/h4H,2-3,5-6H2,1H3
InChIKeyFDGJZTLPNMILOB-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds2

About 2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde

2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde (PubChem CID 146165042) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde
PubChem CID146165042
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde
SMILESCC1(CC=O)OCCCO1
InChIInChI=1S/C7H12O3/c1-7(3-4-8)9-5-2-6-10-7/h4H,2-3,5-6H2,1H3
InChIKeyFDGJZTLPNMILOB-UHFFFAOYSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.73
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-(2-methyl-1,3-dioxan-2-yl)acetaldehyde?
The IUPAC name of 2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde (CID 146165042) is 2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde.
What is the SMILES notation for 2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde?
The canonical SMILES for 2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde is CC1(CC=O)OCCCO1.
What is the InChIKey of 2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde?
The InChIKey is FDGJZTLPNMILOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(3-4-8)9-5-2-6-10-7/h4H,2-3,5-6H2,1H3.
What are the key properties of 2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde?
2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde has a molecular weight of 144.17 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxan-2-yl)acetaldehyde is sourced from PubChem (CID 146165042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).