2-acetyloxypropyl hexanoate

C11H20O4 — CID 130305079

IUPAC2-acetyloxypropyl hexanoate
SMILESCCCCCC(=O)OCC(C)OC(C)=O
InChIInChI=1S/C11H20O4/c1-4-5-6-7-11(13)14-8-9(2)15-10(3)12/h9H,4-8H2,1-3H3
InChIKeyZVXLQDXQCRTKCR-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.06
Rot. Bonds7

About 2-acetyloxypropyl hexanoate

2-acetyloxypropyl hexanoate (PubChem CID 130305079) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-acetyloxypropyl hexanoate.

Molecular Properties

Compound Name2-acetyloxypropyl hexanoate
PubChem CID130305079
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-acetyloxypropyl hexanoate
SMILESCCCCCC(=O)OCC(C)OC(C)=O
InChIInChI=1S/C11H20O4/c1-4-5-6-7-11(13)14-8-9(2)15-10(3)12/h9H,4-8H2,1-3H3
InChIKeyZVXLQDXQCRTKCR-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

Computed Properties (RDKit)

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

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Related Compounds

2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
1-acetyloxypropan-2-yl decanoate
CID 150997925
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
CID 87586362

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxypropyl hexanoate?
The IUPAC name of 2-acetyloxypropyl hexanoate (CID 130305079) is 2-acetyloxypropyl hexanoate.
What is the SMILES notation for 2-acetyloxypropyl hexanoate?
The canonical SMILES for 2-acetyloxypropyl hexanoate is CCCCCC(=O)OCC(C)OC(C)=O.
What is the InChIKey of 2-acetyloxypropyl hexanoate?
The InChIKey is ZVXLQDXQCRTKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-5-6-7-11(13)14-8-9(2)15-10(3)12/h9H,4-8H2,1-3H3.
What are the key properties of 2-acetyloxypropyl hexanoate?
2-acetyloxypropyl hexanoate 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 2-acetyloxypropyl hexanoate is sourced from PubChem (CID 130305079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).