2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate

C16H28O4 — CID 66983745

IUPAC2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)COC(=O)C1CCCCC1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-11(2)10-19-14(17)12-8-6-7-9-13(12)15(18)20-16(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyGDJAPABNSIDHSE-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.33
Rot. Bonds4

About 2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate

2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate (PubChem CID 66983745) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
PubChem CID66983745
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)COC(=O)C1CCCCC1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28O4/c1-11(2)10-19-14(17)12-8-6-7-9-13(12)15(18)20-16(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyGDJAPABNSIDHSE-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 1-O-(2-hydroxyethyl) cyclohexane-1,2-dicarboxylate
CID 66983618
1-O-tert-butyl 3-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984015
2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate
CID 69473655
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116
2-O-(2-methylpentan-3-yl) 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 91722036
2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate
CID 66983826
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate
CID 54540024
tert-butyl 2-(methylamino)cyclohexane-1-carboxylate
CID 70853538
cis-tert-butyl (1R,2S)-2-hydrazinylcyclohexane-1-carboxylate
CID 151224928

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate (CID 66983745) is 2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate is CC(C)COC(=O)C1CCCCC1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is GDJAPABNSIDHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(2)10-19-14(17)12-8-6-7-9-13(12)15(18)20-16(3,4)5/h11-13H,6-10H2,1-5H3.
What are the key properties of 2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate?
2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66983745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).