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

C9H16O3 — CID 129410009

IUPAC(2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal
SMILESC[C@H](C=O)C1OCC(C)(C)CO1
InChIInChI=1S/C9H16O3/c1-7(4-10)8-11-5-9(2,3)6-12-8/h4,7-8H,5-6H2,1-3H3/t7-/m1/s1
InChIKeyQPSZNWNNBZKKOW-SSDOTTSWSA-N
MW172.22 g/mol
LogP1.22
Rot. Bonds2

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

(2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal (PubChem CID 129410009) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal.

Molecular Properties

Compound Name(2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal
PubChem CID129410009
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal
SMILESC[C@H](C=O)C1OCC(C)(C)CO1
InChIInChI=1S/C9H16O3/c1-7(4-10)8-11-5-9(2,3)6-12-8/h4,7-8H,5-6H2,1-3H3/t7-/m1/s1
InChIKeyQPSZNWNNBZKKOW-SSDOTTSWSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.22
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 (2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal?
The IUPAC name of (2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal (CID 129410009) is (2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal.
What is the SMILES notation for (2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal?
The canonical SMILES for (2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal is C[C@H](C=O)C1OCC(C)(C)CO1.
What is the InChIKey of (2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal?
The InChIKey is QPSZNWNNBZKKOW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(4-10)8-11-5-9(2,3)6-12-8/h4,7-8H,5-6H2,1-3H3/t7-/m1/s1.
What are the key properties of (2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal?
(2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal has a molecular weight of 172.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5,5-dimethyl-1,3-dioxan-2-yl)propanal is sourced from PubChem (CID 129410009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).