acetic acid;2-ethylhexyl acetate

C12H24O4 — CID 159619780

IUPACacetic acid;2-ethylhexyl acetate
SMILESCC(=O)O.CCCCC(CC)COC(C)=O
InChIInChI=1S/C10H20O2.C2H4O2/c1-4-6-7-10(5-2)8-12-9(3)11;1-2(3)4/h10H,4-8H2,1-3H3;1H3,(H,3,4)
InChIKeyMNSZVQONJBYVIU-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.86
Rot. Bonds6

About acetic acid;2-ethylhexyl acetate

acetic acid;2-ethylhexyl acetate (PubChem CID 159619780) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is acetic acid;2-ethylhexyl acetate.

Molecular Properties

Compound Nameacetic acid;2-ethylhexyl acetate
PubChem CID159619780
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Nameacetic acid;2-ethylhexyl acetate
SMILESCC(=O)O.CCCCC(CC)COC(C)=O
InChIInChI=1S/C10H20O2.C2H4O2/c1-4-6-7-10(5-2)8-12-9(3)11;1-2(3)4/h10H,4-8H2,1-3H3;1H3,(H,3,4)
InChIKeyMNSZVQONJBYVIU-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyltridecyl acetate
CID 163783668
2-butyloctyl acetate
CID 87569476
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate
CID 175429565
ethyl 2-ethylhexyl carbonate
CID 54194012
2-propylundecyl acetate
CID 170849319
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-aminohexanoate
CID 61303871
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-ethylhexyl 2-methylbutanoate
CID 3023949

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-ethylhexyl acetate?
The IUPAC name of acetic acid;2-ethylhexyl acetate (CID 159619780) is acetic acid;2-ethylhexyl acetate.
What is the SMILES notation for acetic acid;2-ethylhexyl acetate?
The canonical SMILES for acetic acid;2-ethylhexyl acetate is CC(=O)O.CCCCC(CC)COC(C)=O.
What is the InChIKey of acetic acid;2-ethylhexyl acetate?
The InChIKey is MNSZVQONJBYVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C2H4O2/c1-4-6-7-10(5-2)8-12-9(3)11;1-2(3)4/h10H,4-8H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-ethylhexyl acetate?
acetic acid;2-ethylhexyl acetate has a molecular weight of 232.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-ethylhexyl acetate is sourced from PubChem (CID 159619780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).