methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate

C13H24O5 — CID 10038236

IUPACmethyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate
SMILESCCCCCC1(OC)CCC(CC(=O)OC)OO1
InChIInChI=1S/C13H24O5/c1-4-5-6-8-13(16-3)9-7-11(17-18-13)10-12(14)15-2/h11H,4-10H2,1-3H3
InChIKeyJKKOPOHLRXSFFB-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.58
Rot. Bonds7

About methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate

methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate (PubChem CID 10038236) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate
PubChem CID10038236
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namemethyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate
SMILESCCCCCC1(OC)CCC(CC(=O)OC)OO1
InChIInChI=1S/C13H24O5/c1-4-5-6-8-13(16-3)9-7-11(17-18-13)10-12(14)15-2/h11H,4-10H2,1-3H3
InChIKeyJKKOPOHLRXSFFB-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate?
The IUPAC name of methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate (CID 10038236) is methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate?
The canonical SMILES for methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate is CCCCCC1(OC)CCC(CC(=O)OC)OO1.
What is the InChIKey of methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate?
The InChIKey is JKKOPOHLRXSFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-4-5-6-8-13(16-3)9-7-11(17-18-13)10-12(14)15-2/h11H,4-10H2,1-3H3.
What are the key properties of methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate?
methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate has a molecular weight of 260.33 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methoxy-6-pentyldioxan-3-yl)acetate is sourced from PubChem (CID 10038236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).