oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate

C14H24O5 — CID 78885532

IUPACoxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
SMILESO=C(CCOCC1CCCO1)OCC1CCCCO1
InChIInChI=1S/C14H24O5/c15-14(19-11-13-4-1-2-7-17-13)6-9-16-10-12-5-3-8-18-12/h12-13H,1-11H2
InChIKeyHRZOKIMMFOXSML-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.68
Rot. Bonds7

About oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate

oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate (PubChem CID 78885532) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
PubChem CID78885532
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Nameoxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
SMILESO=C(CCOCC1CCCO1)OCC1CCCCO1
InChIInChI=1S/C14H24O5/c15-14(19-11-13-4-1-2-7-17-13)6-9-16-10-12-5-3-8-18-12/h12-13H,1-11H2
InChIKeyHRZOKIMMFOXSML-UHFFFAOYSA-N
XLogP1.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(oxan-2-ylmethoxy)propanamide
CID 22444989
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
oxolan-2-ylmethyl 3-aminopropanoate
CID 22321347
oxiran-2-ylmethyl 3-(oxiran-2-ylmethoxy)propanoate
CID 6454894
oxolan-2-ylmethyl 5-hydroxy-4-oxopentanoate
CID 174653429
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695857
1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695874
6-(oxolan-2-ylmethoxy)hexan-3-one
CID 106801896
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
2-[[(2R)-oxan-2-yl]methoxy]ethanol
CID 91298433
2-[5-(oxepan-2-ylmethoxy)pentoxymethyl]oxepane
CID 58879072

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate?
The IUPAC name of oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate (CID 78885532) is oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate.
What is the SMILES notation for oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate?
The canonical SMILES for oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate is O=C(CCOCC1CCCO1)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate?
The InChIKey is HRZOKIMMFOXSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c15-14(19-11-13-4-1-2-7-17-13)6-9-16-10-12-5-3-8-18-12/h12-13H,1-11H2.
What are the key properties of oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate?
oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate has a molecular weight of 272.34 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate is sourced from PubChem (CID 78885532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).