3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal

C10H18O3 — CID 11506581

IUPAC3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal
SMILESC[C@@H]1C[C@@H](CCC=O)OC(C)(C)O1
InChIInChI=1S/C10H18O3/c1-8-7-9(5-4-6-11)13-10(2,3)12-8/h6,8-9H,4-5,7H2,1-3H3/t8-,9-/m1/s1
InChIKeyPOGPQQWICXTHOD-RKDXNWHRSA-N
MW186.25 g/mol
LogP1.90
Rot. Bonds3

About 3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal

3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal (PubChem CID 11506581) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal.

Molecular Properties

Compound Name3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal
PubChem CID11506581
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal
SMILESC[C@@H]1C[C@@H](CCC=O)OC(C)(C)O1
InChIInChI=1S/C10H18O3/c1-8-7-9(5-4-6-11)13-10(2,3)12-8/h6,8-9H,4-5,7H2,1-3H3/t8-,9-/m1/s1
InChIKeyPOGPQQWICXTHOD-RKDXNWHRSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.90
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-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal?
The IUPAC name of 3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal (CID 11506581) is 3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal.
What is the SMILES notation for 3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal?
The canonical SMILES for 3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal is C[C@@H]1C[C@@H](CCC=O)OC(C)(C)O1.
What is the InChIKey of 3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal?
The InChIKey is POGPQQWICXTHOD-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H18O3/c1-8-7-9(5-4-6-11)13-10(2,3)12-8/h6,8-9H,4-5,7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of 3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal?
3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal has a molecular weight of 186.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanal is sourced from PubChem (CID 11506581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).