2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate

C21H38O4 — CID 69473655

IUPAC2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)COC(=O)C1CCCCC1C(=O)OCCC(C)CC(C)(C)C
InChIInChI=1S/C21H38O4/c1-15(2)14-25-20(23)18-10-8-7-9-17(18)19(22)24-12-11-16(3)13-21(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyJTHVFULFWPUSRO-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.00
Rot. Bonds8

About 2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate

2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate (PubChem CID 69473655) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate
PubChem CID69473655
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)COC(=O)C1CCCCC1C(=O)OCCC(C)CC(C)(C)C
InChIInChI=1S/C21H38O4/c1-15(2)14-25-20(23)18-10-8-7-9-17(18)19(22)24-12-11-16(3)13-21(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyJTHVFULFWPUSRO-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate (CID 69473655) is 2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate is CC(C)COC(=O)C1CCCCC1C(=O)OCCC(C)CC(C)(C)C.
What is the InChIKey of 2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is JTHVFULFWPUSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-15(2)14-25-20(23)18-10-8-7-9-17(18)19(22)24-12-11-16(3)13-21(4,5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of 2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate?
2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 354.53 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 69473655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).