bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate

C28H52O10 — CID 67978346

IUPACbis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate
SMILESCOCC(C)OCC(C)OCC(C)OC(=O)C1CCCCC1C(=O)OC(C)COC(C)COC(C)COC
InChIInChI=1S/C28H52O10/c1-19(13-31-7)33-15-21(3)35-17-23(5)37-27(29)25-11-9-10-12-26(25)28(30)38-24(6)18-36-22(4)16-34-20(2)14-32-8/h19-26H,9-18H2,1-8H3
InChIKeyKCKACUZVSGDSTP-UHFFFAOYSA-N
MW548.71 g/mol
LogP3.57
Rot. Bonds20

About bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate

bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate (PubChem CID 67978346) has the molecular formula C28H52O10 and a molecular weight of 548.71 g/mol. Its IUPAC name is bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate
PubChem CID67978346
Molecular FormulaC28H52O10
Molecular Weight548.71 g/mol
Exact Mass548.36
IUPAC Namebis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate
SMILESCOCC(C)OCC(C)OCC(C)OC(=O)C1CCCCC1C(=O)OC(C)COC(C)COC(C)COC
InChIInChI=1S/C28H52O10/c1-19(13-31-7)33-15-21(3)35-17-23(5)37-27(29)25-11-9-10-12-26(25)28(30)38-24(6)18-36-22(4)16-34-20(2)14-32-8/h19-26H,9-18H2,1-8H3
InChIKeyKCKACUZVSGDSTP-UHFFFAOYSA-N
XLogP3.57
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Diisononyl hexahydrophthalate
CID 11524680
Cyclohexane-1,2-dicarboxylic acid bis(oxiranylmethyl) ester
CID 21660
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
CID 116722
1,2-Diethyl 1,2-cyclohexanedicarboxylate
CID 24990
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
CID 6784
Dipropyl cyclohexane-1,2-dicarboxylate
CID 348849
Dibutyl cyclohexane-1,2-dicarboxylate
CID 348850
Dinonyl cyclohexane-1,2-dicarboxylate
CID 12151622
1,2-Cyclohexanedicarboxylic acid, 1,2-ethanediyl ester
CID 2747927
cis-MINCH
CID 155898865
cis-OH-MINCH
CID 155898868
1,2-Cyclohexanedicarboxylic acid, ethyl methyl ester
CID 11117397

Frequently Asked Questions

What is the IUPAC name of bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate (CID 67978346) is bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate is COCC(C)OCC(C)OCC(C)OC(=O)C1CCCCC1C(=O)OC(C)COC(C)COC(C)COC.
What is the InChIKey of bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate?
The InChIKey is KCKACUZVSGDSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O10/c1-19(13-31-7)33-15-21(3)35-17-23(5)37-27(29)25-11-9-10-12-26(25)28(30)38-24(6)18-36-22(4)16-34-20(2)14-32-8/h19-26H,9-18H2,1-8H3.
What are the key properties of bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate?
bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate has a molecular weight of 548.71 g/mol, XLogP of 3.57, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 67978346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).