2,2-dimethyl-3-(oxan-2-yloxy)propanal

C10H18O3 — CID 13276458

IUPAC2,2-dimethyl-3-(oxan-2-yloxy)propanal
SMILESCC(C)(C=O)COC1CCCCO1
InChIInChI=1S/C10H18O3/c1-10(2,7-11)8-13-9-5-3-4-6-12-9/h7,9H,3-6,8H2,1-2H3
InChIKeyLOKYRMQBNWSATJ-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds4

About 2,2-dimethyl-3-(oxan-2-yloxy)propanal

2,2-dimethyl-3-(oxan-2-yloxy)propanal (PubChem CID 13276458) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-(oxan-2-yloxy)propanal.

Molecular Properties

Compound Name2,2-dimethyl-3-(oxan-2-yloxy)propanal
PubChem CID13276458
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2,2-dimethyl-3-(oxan-2-yloxy)propanal
SMILESCC(C)(C=O)COC1CCCCO1
InChIInChI=1S/C10H18O3/c1-10(2,7-11)8-13-9-5-3-4-6-12-9/h7,9H,3-6,8H2,1-2H3
InChIKeyLOKYRMQBNWSATJ-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
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-dimethyl-3-(oxan-2-yloxy)propanal?
The IUPAC name of 2,2-dimethyl-3-(oxan-2-yloxy)propanal (CID 13276458) is 2,2-dimethyl-3-(oxan-2-yloxy)propanal.
What is the SMILES notation for 2,2-dimethyl-3-(oxan-2-yloxy)propanal?
The canonical SMILES for 2,2-dimethyl-3-(oxan-2-yloxy)propanal is CC(C)(C=O)COC1CCCCO1.
What is the InChIKey of 2,2-dimethyl-3-(oxan-2-yloxy)propanal?
The InChIKey is LOKYRMQBNWSATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2,7-11)8-13-9-5-3-4-6-12-9/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(oxan-2-yloxy)propanal?
2,2-dimethyl-3-(oxan-2-yloxy)propanal has a molecular weight of 186.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(oxan-2-yloxy)propanal is sourced from PubChem (CID 13276458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).