1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate

C16H30O4 — CID 13403938

IUPAC1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate
SMILESCCCC[C@@H](CC(=O)OCC)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O4/c1-7-9-10-13(11-14(17)19-8-2)12(3)15(18)20-16(4,5)6/h12-13H,7-11H2,1-6H3/t12-,13+/m1/s1
InChIKeyCIARKXFIKOLSSM-OLZOCXBDSA-N
MW286.41 g/mol
LogP3.72
Rot. Bonds8

About 1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate

1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate (PubChem CID 13403938) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate
PubChem CID13403938
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate
SMILESCCCC[C@@H](CC(=O)OCC)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O4/c1-7-9-10-13(11-14(17)19-8-2)12(3)15(18)20-16(4,5)6/h12-13H,7-11H2,1-6H3/t12-,13+/m1/s1
InChIKeyCIARKXFIKOLSSM-OLZOCXBDSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Trimethyl pentane-1,3,5-tricarboxylate
CID 225713
1,3-Diethyl cyclohexane-1,3-dicarboxylate
CID 143870
Triethyl pentane-1,3,5-tricarboxylate
CID 96488
cis-1,3-Cyclohexanedicarboxylic acid diethyl ester
CID 10977233
Pentanedioic acid, 1,4-diisooctyl ester
CID 120075
Glutaric acid, di(3,7-dimethyloctyl) ester
CID 91706570
Cyclododecanepropanoic acid, 2-oxo-, ethyl ester
CID 12266766
methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate
CID 15445979
Diethyl 2-ethyl-2-methyl glutarate
CID 20066271
Bis(2-ethylhexyl) cyclohexane-1,3-dicarboxylate
CID 23444085
Cyclohexane-1,3-dicarboxylic acid dioctyl ester
CID 23444124
Pentanedioic acid bis-(4-ethyl-1-methyl-octyl) ester
CID 53803801

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate (CID 13403938) is 1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate is CCCC[C@@H](CC(=O)OCC)[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate?
The InChIKey is CIARKXFIKOLSSM-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H30O4/c1-7-9-10-13(11-14(17)19-8-2)12(3)15(18)20-16(4,5)6/h12-13H,7-11H2,1-6H3/t12-,13+/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate?
1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate is sourced from PubChem (CID 13403938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).