ethyl 3,4-di(butanoyloxy)butanoate

C14H24O6 — CID 139957363

IUPACethyl 3,4-di(butanoyloxy)butanoate
SMILESCCCC(=O)OCC(CC(=O)OCC)OC(=O)CCC
InChIInChI=1S/C14H24O6/c1-4-7-12(15)19-10-11(9-14(17)18-6-3)20-13(16)8-5-2/h11H,4-10H2,1-3H3
InChIKeyVWDMYFXIMMBMAI-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.99
Rot. Bonds10

About ethyl 3,4-di(butanoyloxy)butanoate

ethyl 3,4-di(butanoyloxy)butanoate (PubChem CID 139957363) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 3,4-di(butanoyloxy)butanoate.

Molecular Properties

Compound Nameethyl 3,4-di(butanoyloxy)butanoate
PubChem CID139957363
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Nameethyl 3,4-di(butanoyloxy)butanoate
SMILESCCCC(=O)OCC(CC(=O)OCC)OC(=O)CCC
InChIInChI=1S/C14H24O6/c1-4-7-12(15)19-10-11(9-14(17)18-6-3)20-13(16)8-5-2/h11H,4-10H2,1-3H3
InChIKeyVWDMYFXIMMBMAI-UHFFFAOYSA-N
XLogP1.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
CID 159327262
ethyl butanoate
CID 7762
2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285
2-butanoyloxydodecyl butanoate
CID 165356501
(1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate
CID 138258727
(2-butanoyloxy-3-phosphonooxypropyl) butanoate
CID 118370005
2,3-di(butanoyloxy)propyl butanoate;octan-1-ol
CID 87449864
(1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 138308541
(1-butanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138303271
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-di(butanoyloxy)butanoate?
The IUPAC name of ethyl 3,4-di(butanoyloxy)butanoate (CID 139957363) is ethyl 3,4-di(butanoyloxy)butanoate.
What is the SMILES notation for ethyl 3,4-di(butanoyloxy)butanoate?
The canonical SMILES for ethyl 3,4-di(butanoyloxy)butanoate is CCCC(=O)OCC(CC(=O)OCC)OC(=O)CCC.
What is the InChIKey of ethyl 3,4-di(butanoyloxy)butanoate?
The InChIKey is VWDMYFXIMMBMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-4-7-12(15)19-10-11(9-14(17)18-6-3)20-13(16)8-5-2/h11H,4-10H2,1-3H3.
What are the key properties of ethyl 3,4-di(butanoyloxy)butanoate?
ethyl 3,4-di(butanoyloxy)butanoate has a molecular weight of 288.34 g/mol, XLogP of 1.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-di(butanoyloxy)butanoate is sourced from PubChem (CID 139957363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).