[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate

C16H30O4 — CID 6999620

IUPAC[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C)(C)[C@H](OC(=O)C(C)C)C(C)C
InChIInChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3/t13-/m1/s1
InChIKeyOMVSWZDEEGIJJI-CYBMUJFWSA-N
MW286.41 g/mol
LogP3.44
Rot. Bonds7

About [(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate

[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate (PubChem CID 6999620) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is [(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
PubChem CID6999620
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C)(C)[C@H](OC(=O)C(C)C)C(C)C
InChIInChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3/t13-/m1/s1
InChIKeyOMVSWZDEEGIJJI-CYBMUJFWSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate
CID 89335990
carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)
CID 173415673
4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid
CID 57044388
bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
CID 67882160
[2,2-dimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 23464144
(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal
CID 88609454
(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate
CID 91382108
(3-amino-2,2-dimethylpropyl) 2-methylpropanoate
CID 20523360
[2-(dichloroamino)-2-methylpropyl] 2-methylpropanoate
CID 54560642
[(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate
CID 126537885
[2,2,4-trimethyl-1-(2-methylprop-2-enoyloxy)pentan-3-yl] 3-oxobutanoate;[2,2,4-trimethyl-3-(2-methylprop-2-enoyloxy)pentyl] 3-oxobutanoate
CID 159815109
[3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate
CID 171629069

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate?
The IUPAC name of [(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate (CID 6999620) is [(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate.
What is the SMILES notation for [(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate?
The canonical SMILES for [(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate is CC(C)C(=O)OCC(C)(C)[C@H](OC(=O)C(C)C)C(C)C.
What is the InChIKey of [(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate?
The InChIKey is OMVSWZDEEGIJJI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3/t13-/m1/s1.
What are the key properties of [(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate?
[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate has a molecular weight of 286.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate is sourced from PubChem (CID 6999620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).