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

C9H16O3 — CID 15108805

IUPAC3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal
SMILESCC1(C)OCC(CCC=O)CO1
InChIInChI=1S/C9H16O3/c1-9(2)11-6-8(7-12-9)4-3-5-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyVNCDZRBJCPIWJN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds3

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

3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal (PubChem CID 15108805) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal
PubChem CID15108805
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal
SMILESCC1(C)OCC(CCC=O)CO1
InChIInChI=1S/C9H16O3/c1-9(2)11-6-8(7-12-9)4-3-5-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyVNCDZRBJCPIWJN-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.36
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 3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal?
The IUPAC name of 3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal (CID 15108805) is 3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal is CC1(C)OCC(CCC=O)CO1.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal?
The InChIKey is VNCDZRBJCPIWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2)11-6-8(7-12-9)4-3-5-10/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal?
3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal has a molecular weight of 172.22 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal is sourced from PubChem (CID 15108805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).