3-acetyloxypentyl butanoate

C11H20O4 — CID 57301002

IUPAC3-acetyloxypentyl butanoate
SMILESCCCC(=O)OCCC(CC)OC(C)=O
InChIInChI=1S/C11H20O4/c1-4-6-11(13)14-8-7-10(5-2)15-9(3)12/h10H,4-8H2,1-3H3
InChIKeyJYWRCPXWBZKQPF-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.06
Rot. Bonds7

About 3-acetyloxypentyl butanoate

3-acetyloxypentyl butanoate (PubChem CID 57301002) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-acetyloxypentyl butanoate.

Molecular Properties

Compound Name3-acetyloxypentyl butanoate
PubChem CID57301002
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-acetyloxypentyl butanoate
SMILESCCCC(=O)OCCC(CC)OC(C)=O
InChIInChI=1S/C11H20O4/c1-4-6-11(13)14-8-7-10(5-2)15-9(3)12/h10H,4-8H2,1-3H3
InChIKeyJYWRCPXWBZKQPF-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
3-chlorobutyl butanoate
CID 11622436
[(3S)-nonan-3-yl] acetate
CID 76967958
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
1-acetyloxybutan-2-yl butanoate;methane
CID 158977215
4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate
CID 91702561
2-butanoyloxyethyl butanoate;methane
CID 161018761
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxypentyl butanoate?
The IUPAC name of 3-acetyloxypentyl butanoate (CID 57301002) is 3-acetyloxypentyl butanoate.
What is the SMILES notation for 3-acetyloxypentyl butanoate?
The canonical SMILES for 3-acetyloxypentyl butanoate is CCCC(=O)OCCC(CC)OC(C)=O.
What is the InChIKey of 3-acetyloxypentyl butanoate?
The InChIKey is JYWRCPXWBZKQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-6-11(13)14-8-7-10(5-2)15-9(3)12/h10H,4-8H2,1-3H3.
What are the key properties of 3-acetyloxypentyl butanoate?
3-acetyloxypentyl butanoate has a molecular weight of 216.28 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxypentyl butanoate is sourced from PubChem (CID 57301002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).