(2-acetyloxy-2-ethylhexyl) acetate

C12H22O4 — CID 131843569

IUPAC(2-acetyloxy-2-ethylhexyl) acetate
SMILESCCCCC(CC)(COC(C)=O)OC(C)=O
InChIInChI=1S/C12H22O4/c1-5-7-8-12(6-2,16-11(4)14)9-15-10(3)13/h5-9H2,1-4H3
InChIKeyGYXDCTKGHWSBGC-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds7

About (2-acetyloxy-2-ethylhexyl) acetate

(2-acetyloxy-2-ethylhexyl) acetate (PubChem CID 131843569) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (2-acetyloxy-2-ethylhexyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-2-ethylhexyl) acetate
PubChem CID131843569
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(2-acetyloxy-2-ethylhexyl) acetate
SMILESCCCCC(CC)(COC(C)=O)OC(C)=O
InChIInChI=1S/C12H22O4/c1-5-7-8-12(6-2,16-11(4)14)9-15-10(3)13/h5-9H2,1-4H3
InChIKeyGYXDCTKGHWSBGC-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

5-propyldecan-5-yl acetate
CID 172855546
9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
(2-ethyl-2-methylhexyl) acetate
CID 90020501
methyl 2-(acetyloxymethyl)-2-butylhexanoate
CID 174735113
(2-ethyl-2-hydroxypentyl) acetate
CID 88749584
(2-methyl-2-octyldodecyl) acetate
CID 138503914
4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
(2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride
CID 160770962
[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate
CID 11342502
3-ethyltridec-12-en-3-yl acetate
CID 15415275
(2-ethyl-2-formyloctyl) acetate
CID 173378427

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-2-ethylhexyl) acetate?
The IUPAC name of (2-acetyloxy-2-ethylhexyl) acetate (CID 131843569) is (2-acetyloxy-2-ethylhexyl) acetate.
What is the SMILES notation for (2-acetyloxy-2-ethylhexyl) acetate?
The canonical SMILES for (2-acetyloxy-2-ethylhexyl) acetate is CCCCC(CC)(COC(C)=O)OC(C)=O.
What is the InChIKey of (2-acetyloxy-2-ethylhexyl) acetate?
The InChIKey is GYXDCTKGHWSBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-7-8-12(6-2,16-11(4)14)9-15-10(3)13/h5-9H2,1-4H3.
What are the key properties of (2-acetyloxy-2-ethylhexyl) acetate?
(2-acetyloxy-2-ethylhexyl) acetate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-2-ethylhexyl) acetate is sourced from PubChem (CID 131843569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).