1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate

C18H32O8 — CID 158582642

IUPAC1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
SMILESCCC(=O)OC(CC)COC(C)=O.CCC(=O)OCC(CC)OC(C)=O
InChIInChI=1S/2C9H16O4/c1-4-8(13-7(3)10)6-12-9(11)5-2;1-4-8(6-12-7(3)10)13-9(11)5-2/h2*8H,4-6H2,1-3H3
InChIKeyHTLCLUUVHLJYTG-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.56
Rot. Bonds10

About 1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate

1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate (PubChem CID 158582642) has the molecular formula C18H32O8 and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate.

Molecular Properties

Compound Name1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
PubChem CID158582642
Molecular FormulaC18H32O8
Molecular Weight376.45 g/mol
Exact Mass376.21
IUPAC Name1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
SMILESCCC(=O)OC(CC)COC(C)=O.CCC(=O)OCC(CC)OC(C)=O
InChIInChI=1S/2C9H16O4/c1-4-8(13-7(3)10)6-12-9(11)5-2;1-4-8(6-12-7(3)10)13-9(11)5-2/h2*8H,4-6H2,1-3H3
InChIKeyHTLCLUUVHLJYTG-UHFFFAOYSA-N
XLogP2.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
1-acetyloxybutan-2-yl butanoate;methane
CID 158977215
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
2-(1-aminoethenoxy)butyl acetate
CID 155476747
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] propanoate;propane
CID 163183432
2-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342
methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate?
The IUPAC name of 1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate (CID 158582642) is 1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate.
What is the SMILES notation for 1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate?
The canonical SMILES for 1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate is CCC(=O)OC(CC)COC(C)=O.CCC(=O)OCC(CC)OC(C)=O.
What is the InChIKey of 1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate?
The InChIKey is HTLCLUUVHLJYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16O4/c1-4-8(13-7(3)10)6-12-9(11)5-2;1-4-8(6-12-7(3)10)13-9(11)5-2/h2*8H,4-6H2,1-3H3.
What are the key properties of 1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate?
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate has a molecular weight of 376.45 g/mol, XLogP of 2.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate is sourced from PubChem (CID 158582642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).