methyl 3-propoxy-2-(propoxymethyl)propanoate

C11H22O4 — CID 176614670

IUPACmethyl 3-propoxy-2-(propoxymethyl)propanoate
SMILESCCCOCC(COCCC)C(=O)OC
InChIInChI=1S/C11H22O4/c1-4-6-14-8-10(11(12)13-3)9-15-7-5-2/h10H,4-9H2,1-3H3
InChIKeyIFMZWLCYBJJXMO-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.63
Rot. Bonds9

About methyl 3-propoxy-2-(propoxymethyl)propanoate

methyl 3-propoxy-2-(propoxymethyl)propanoate (PubChem CID 176614670) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is methyl 3-propoxy-2-(propoxymethyl)propanoate.

Molecular Properties

Compound Namemethyl 3-propoxy-2-(propoxymethyl)propanoate
PubChem CID176614670
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Namemethyl 3-propoxy-2-(propoxymethyl)propanoate
SMILESCCCOCC(COCCC)C(=O)OC
InChIInChI=1S/C11H22O4/c1-4-6-14-8-10(11(12)13-3)9-15-7-5-2/h10H,4-9H2,1-3H3
InChIKeyIFMZWLCYBJJXMO-UHFFFAOYSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-methyl-3-propoxypropanoate
CID 54511577
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019
3-hydroxy-4-propoxybutanamide
CID 169324241
(2S)-2-(methylamino)-3-propoxypropanoic acid
CID 142490785
carboxymethyl-(2-hydroxy-3-propoxypropyl)-dimethylazanium
CID 21014970
methyl 2-(aminomethyl)pentanoate
CID 65220226
2-(butoxymethyl)-N-methylpentanamide
CID 140571341
methyl 2-hydroxypentanoate
CID 543619
methyl 2-undecyltridecanoate
CID 176610383
methyl 3-hydroxy-2-[(2-propoxyacetyl)amino]propanoate
CID 104701957
2-(2-methoxybutoxy)ethyl methyl carbonate
CID 87247552
(2-hydroxy-3-propoxypropyl)phosphonic acid
CID 174615667

Frequently Asked Questions

What is the IUPAC name of methyl 3-propoxy-2-(propoxymethyl)propanoate?
The IUPAC name of methyl 3-propoxy-2-(propoxymethyl)propanoate (CID 176614670) is methyl 3-propoxy-2-(propoxymethyl)propanoate.
What is the SMILES notation for methyl 3-propoxy-2-(propoxymethyl)propanoate?
The canonical SMILES for methyl 3-propoxy-2-(propoxymethyl)propanoate is CCCOCC(COCCC)C(=O)OC.
What is the InChIKey of methyl 3-propoxy-2-(propoxymethyl)propanoate?
The InChIKey is IFMZWLCYBJJXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-4-6-14-8-10(11(12)13-3)9-15-7-5-2/h10H,4-9H2,1-3H3.
What are the key properties of methyl 3-propoxy-2-(propoxymethyl)propanoate?
methyl 3-propoxy-2-(propoxymethyl)propanoate has a molecular weight of 218.29 g/mol, XLogP of 1.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propoxy-2-(propoxymethyl)propanoate is sourced from PubChem (CID 176614670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).