[3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate

C13H24O6 — CID 19753409

IUPAC[3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate
SMILESCCCC(=O)OCC(COC(=O)CCC)OCOC
InChIInChI=1S/C13H24O6/c1-4-6-12(14)17-8-11(19-10-16-3)9-18-13(15)7-5-2/h11H,4-10H2,1-3H3
InChIKeyQONXVHQHEHCXFO-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.66
Rot. Bonds11

About [3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate

[3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate (PubChem CID 19753409) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is [3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate.

Molecular Properties

Compound Name[3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate
PubChem CID19753409
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name[3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate
SMILESCCCC(=O)OCC(COC(=O)CCC)OCOC
InChIInChI=1S/C13H24O6/c1-4-6-12(14)17-8-11(19-10-16-3)9-18-13(15)7-5-2/h11H,4-10H2,1-3H3
InChIKeyQONXVHQHEHCXFO-UHFFFAOYSA-N
XLogP1.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methane;methoxymethyl butanoate
CID 159855538
[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate
CID 10913266
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
[2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate
CID 19753383
(2-methoxy-3-phosphonooxypropyl) butanoate
CID 59943573
propan-2-yloxymethyl butanoate
CID 87360583
2-aminopropyl butanoate
CID 87536199
ethyl (4S)-4-(methoxymethoxy)octadecanoate
CID 71567301
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
CID 159327262
ethyl 3,4-di(butanoyloxy)butanoate
CID 139957363
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071

Frequently Asked Questions

What is the IUPAC name of [3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate?
The IUPAC name of [3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate (CID 19753409) is [3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate.
What is the SMILES notation for [3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate?
The canonical SMILES for [3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate is CCCC(=O)OCC(COC(=O)CCC)OCOC.
What is the InChIKey of [3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate?
The InChIKey is QONXVHQHEHCXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-4-6-12(14)17-8-11(19-10-16-3)9-18-13(15)7-5-2/h11H,4-10H2,1-3H3.
What are the key properties of [3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate?
[3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate has a molecular weight of 276.33 g/mol, XLogP of 1.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate is sourced from PubChem (CID 19753409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).