3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal

C13H24O5 — CID 58658294

IUPAC3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal
SMILESCOCC1OC(CCC=O)C(C)C(OC)C1OC
InChIInChI=1S/C13H24O5/c1-9-10(6-5-7-14)18-11(8-15-2)13(17-4)12(9)16-3/h7,9-13H,5-6,8H2,1-4H3
InChIKeyXHAPLTUNWSXUIK-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.05
Rot. Bonds7

About 3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal

3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal (PubChem CID 58658294) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal.

Molecular Properties

Compound Name3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal
PubChem CID58658294
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal
SMILESCOCC1OC(CCC=O)C(C)C(OC)C1OC
InChIInChI=1S/C13H24O5/c1-9-10(6-5-7-14)18-11(8-15-2)13(17-4)12(9)16-3/h7,9-13H,5-6,8H2,1-4H3
InChIKeyXHAPLTUNWSXUIK-UHFFFAOYSA-N
XLogP1.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal?
The IUPAC name of 3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal (CID 58658294) is 3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal.
What is the SMILES notation for 3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal?
The canonical SMILES for 3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal is COCC1OC(CCC=O)C(C)C(OC)C1OC.
What is the InChIKey of 3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal?
The InChIKey is XHAPLTUNWSXUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-9-10(6-5-7-14)18-11(8-15-2)13(17-4)12(9)16-3/h7,9-13H,5-6,8H2,1-4H3.
What are the key properties of 3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal?
3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal has a molecular weight of 260.33 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal is sourced from PubChem (CID 58658294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).