[(2S)-2-butanoyloxybutyl] butanoate

C12H22O4 — CID 129404084

IUPAC[(2S)-2-butanoyloxybutyl] butanoate
SMILESCCCC(=O)OC[C@H](CC)OC(=O)CCC
InChIInChI=1S/C12H22O4/c1-4-7-11(13)15-9-10(6-3)16-12(14)8-5-2/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyAVZOSLAMXFBKLO-JTQLQIEISA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds8

About [(2S)-2-butanoyloxybutyl] butanoate

[(2S)-2-butanoyloxybutyl] butanoate (PubChem CID 129404084) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is [(2S)-2-butanoyloxybutyl] butanoate.

Molecular Properties

Compound Name[(2S)-2-butanoyloxybutyl] butanoate
PubChem CID129404084
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name[(2S)-2-butanoyloxybutyl] butanoate
SMILESCCCC(=O)OC[C@H](CC)OC(=O)CCC
InChIInChI=1S/C12H22O4/c1-4-7-11(13)15-9-10(6-3)16-12(14)8-5-2/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyAVZOSLAMXFBKLO-JTQLQIEISA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
ethyl 3,4-di(butanoyloxy)butanoate
CID 139957363
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
CID 159327262
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) icosanoate
CID 138303271
(1-butanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 138308541
[(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate
CID 58948047

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-butanoyloxybutyl] butanoate?
The IUPAC name of [(2S)-2-butanoyloxybutyl] butanoate (CID 129404084) is [(2S)-2-butanoyloxybutyl] butanoate.
What is the SMILES notation for [(2S)-2-butanoyloxybutyl] butanoate?
The canonical SMILES for [(2S)-2-butanoyloxybutyl] butanoate is CCCC(=O)OC[C@H](CC)OC(=O)CCC.
What is the InChIKey of [(2S)-2-butanoyloxybutyl] butanoate?
The InChIKey is AVZOSLAMXFBKLO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22O4/c1-4-7-11(13)15-9-10(6-3)16-12(14)8-5-2/h10H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of [(2S)-2-butanoyloxybutyl] butanoate?
[(2S)-2-butanoyloxybutyl] butanoate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-butanoyloxybutyl] butanoate is sourced from PubChem (CID 129404084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).