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

C17H32O5 — CID 10245236

IUPACmethyl 2-(6-methoxy-6-nonyldioxan-3-yl)acetate
SMILESCCCCCCCCCC1(OC)CCC(CC(=O)OC)OO1
InChIInChI=1S/C17H32O5/c1-4-5-6-7-8-9-10-12-17(20-3)13-11-15(21-22-17)14-16(18)19-2/h15H,4-14H2,1-3H3
InChIKeyOFSOKSRWPVKODR-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.14
Rot. Bonds11

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

methyl 2-(6-methoxy-6-nonyldioxan-3-yl)acetate (PubChem CID 10245236) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl 2-(6-methoxy-6-nonyldioxan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-methoxy-6-nonyldioxan-3-yl)acetate
PubChem CID10245236
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Namemethyl 2-(6-methoxy-6-nonyldioxan-3-yl)acetate
SMILESCCCCCCCCCC1(OC)CCC(CC(=O)OC)OO1
InChIInChI=1S/C17H32O5/c1-4-5-6-7-8-9-10-12-17(20-3)13-11-15(21-22-17)14-16(18)19-2/h15H,4-14H2,1-3H3
InChIKeyOFSOKSRWPVKODR-UHFFFAOYSA-N
XLogP4.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.14
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-nonyldioxan-3-yl)acetate?
The IUPAC name of methyl 2-(6-methoxy-6-nonyldioxan-3-yl)acetate (CID 10245236) is methyl 2-(6-methoxy-6-nonyldioxan-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-methoxy-6-nonyldioxan-3-yl)acetate?
The canonical SMILES for methyl 2-(6-methoxy-6-nonyldioxan-3-yl)acetate is CCCCCCCCCC1(OC)CCC(CC(=O)OC)OO1.
What is the InChIKey of methyl 2-(6-methoxy-6-nonyldioxan-3-yl)acetate?
The InChIKey is OFSOKSRWPVKODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-4-5-6-7-8-9-10-12-17(20-3)13-11-15(21-22-17)14-16(18)19-2/h15H,4-14H2,1-3H3.
What are the key properties of methyl 2-(6-methoxy-6-nonyldioxan-3-yl)acetate?
methyl 2-(6-methoxy-6-nonyldioxan-3-yl)acetate has a molecular weight of 316.44 g/mol, XLogP of 4.14, 11 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-nonyldioxan-3-yl)acetate is sourced from PubChem (CID 10245236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).