bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate

C28H52O4 — CID 138708222

IUPACbis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate
SMILESCCCCCC(CC)(CC)OC(=O)C1CCCC(C(=O)OC(CC)(CC)CCCCC)C1
InChIInChI=1S/C28H52O4/c1-7-13-15-20-27(9-3,10-4)31-25(29)23-18-17-19-24(22-23)26(30)32-28(11-5,12-6)21-16-14-8-2/h23-24H,7-22H2,1-6H3
InChIKeyNRBGYKKBFMFBFH-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.16
Rot. Bonds16

About bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate

bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate (PubChem CID 138708222) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate
PubChem CID138708222
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Namebis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate
SMILESCCCCCC(CC)(CC)OC(=O)C1CCCC(C(=O)OC(CC)(CC)CCCCC)C1
InChIInChI=1S/C28H52O4/c1-7-13-15-20-27(9-3,10-4)31-25(29)23-18-17-19-24(22-23)26(30)32-28(11-5,12-6)21-16-14-8-2/h23-24H,7-22H2,1-6H3
InChIKeyNRBGYKKBFMFBFH-UHFFFAOYSA-N
XLogP8.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262915
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 70926218
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-ethyloctan-3-yl butanoate
CID 154020166
3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70925920
3-ethyloctan-3-yl hexadecanoate
CID 141194185
3-ethyloctan-3-yl 2-sulfanylacetate
CID 57294027
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644

Frequently Asked Questions

What is the IUPAC name of bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate (CID 138708222) is bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate is CCCCCC(CC)(CC)OC(=O)C1CCCC(C(=O)OC(CC)(CC)CCCCC)C1.
What is the InChIKey of bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate?
The InChIKey is NRBGYKKBFMFBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-7-13-15-20-27(9-3,10-4)31-25(29)23-18-17-19-24(22-23)26(30)32-28(11-5,12-6)21-16-14-8-2/h23-24H,7-22H2,1-6H3.
What are the key properties of bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate?
bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate has a molecular weight of 452.72 g/mol, XLogP of 8.16, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 138708222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).