1-acetyloxybutan-2-yl butanoate;methane

C13H30O4 — CID 158977215

IUPAC1-acetyloxybutan-2-yl butanoate;methane
SMILESC.C.C.CCCC(=O)OC(CC)COC(C)=O
InChIInChI=1S/C10H18O4.3CH4/c1-4-6-10(12)14-9(5-2)7-13-8(3)11;;;/h9H,4-7H2,1-3H3;3*1H4
InChIKeyJONUMSYGGRJATQ-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.58
Rot. Bonds6

About 1-acetyloxybutan-2-yl butanoate;methane

1-acetyloxybutan-2-yl butanoate;methane (PubChem CID 158977215) has the molecular formula C13H30O4 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-acetyloxybutan-2-yl butanoate;methane.

Molecular Properties

Compound Name1-acetyloxybutan-2-yl butanoate;methane
PubChem CID158977215
Molecular FormulaC13H30O4
Molecular Weight250.38 g/mol
Exact Mass250.21
IUPAC Name1-acetyloxybutan-2-yl butanoate;methane
SMILESC.C.C.CCCC(=O)OC(CC)COC(C)=O
InChIInChI=1S/C10H18O4.3CH4/c1-4-6-10(12)14-9(5-2)7-13-8(3)11;;;/h9H,4-7H2,1-3H3;3*1H4
InChIKeyJONUMSYGGRJATQ-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate
CID 174547325
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
2-(1-aminoethenoxy)butyl acetate
CID 155476747
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
(1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate
CID 14451250
(1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate
CID 138248511
(1-acetyloxy-3-hydroxypropan-2-yl) docosanoate
CID 138137930

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxybutan-2-yl butanoate;methane?
The IUPAC name of 1-acetyloxybutan-2-yl butanoate;methane (CID 158977215) is 1-acetyloxybutan-2-yl butanoate;methane.
What is the SMILES notation for 1-acetyloxybutan-2-yl butanoate;methane?
The canonical SMILES for 1-acetyloxybutan-2-yl butanoate;methane is C.C.C.CCCC(=O)OC(CC)COC(C)=O.
What is the InChIKey of 1-acetyloxybutan-2-yl butanoate;methane?
The InChIKey is JONUMSYGGRJATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.3CH4/c1-4-6-10(12)14-9(5-2)7-13-8(3)11;;;/h9H,4-7H2,1-3H3;3*1H4.
What are the key properties of 1-acetyloxybutan-2-yl butanoate;methane?
1-acetyloxybutan-2-yl butanoate;methane has a molecular weight of 250.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxybutan-2-yl butanoate;methane is sourced from PubChem (CID 158977215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).