[2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate

C16H30O4 — CID 537753

IUPAC[2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate
SMILESCCCC(OC(=O)C(C)C)C(CC)COC(=O)C(C)C
InChIInChI=1S/C16H30O4/c1-7-9-14(20-16(18)12(5)6)13(8-2)10-19-15(17)11(3)4/h11-14H,7-10H2,1-6H3
InChIKeyVQMFIHQBOYTCJD-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.58
Rot. Bonds9

About [2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate

[2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate (PubChem CID 537753) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is [2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate
PubChem CID537753
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name[2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate
SMILESCCCC(OC(=O)C(C)C)C(CC)COC(=O)C(C)C
InChIInChI=1S/C16H30O4/c1-7-9-14(20-16(18)12(5)6)13(8-2)10-19-15(17)11(3)4/h11-14H,7-10H2,1-6H3
InChIKeyVQMFIHQBOYTCJD-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,4-Trimethyl-1,3-pentanediol diisobutyrate
CID 23284
2-Ethylhexyl Acetate
CID 7635
Propan-2-yl 2-ethylhexanoate
CID 106701
Glyceryl tri(2-ethylhexanoate)
CID 110973
sec-Heptyl isovalerate
CID 57371062
Propylene Glycol Diethylhexanoate
CID 21960538
2-Ethylhexyl pivalate
CID 85992
Propanoic acid, 2-ethylhexyl ester
CID 95425
Propanedioic acid, 1,3-bis(2-ethylhexyl) ester
CID 9923500
(+)-2-Ethylhexyl acetate
CID 10654786
Butanoic acid, 2-ethylhexyl ester
CID 117230
2,4,4-Trimethylpentane-1,3-diyl bis(2-methylpropanoate)
CID 93439

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate?
The IUPAC name of [2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate (CID 537753) is [2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate.
What is the SMILES notation for [2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate?
The canonical SMILES for [2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate is CCCC(OC(=O)C(C)C)C(CC)COC(=O)C(C)C.
What is the InChIKey of [2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate?
The InChIKey is VQMFIHQBOYTCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-7-9-14(20-16(18)12(5)6)13(8-2)10-19-15(17)11(3)4/h11-14H,7-10H2,1-6H3.
What are the key properties of [2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate?
[2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate has a molecular weight of 286.41 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3-(2-methylpropanoyloxy)hexyl] 2-methylpropanoate is sourced from PubChem (CID 537753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).