1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate

C21H40O6 — CID 59502797

IUPAC1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
SMILESCCCCC(CC)COC(=O)OCC(C)OC(=O)OCC(CC)CCCC
InChIInChI=1S/C21H40O6/c1-6-10-12-18(8-3)15-25-20(22)24-14-17(5)27-21(23)26-16-19(9-4)13-11-7-2/h17-19H,6-16H2,1-5H3
InChIKeyGGXCRYNVMSHYPN-UHFFFAOYSA-N
MW388.55 g/mol
LogP6.11
Rot. Bonds15

About 1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate

1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate (PubChem CID 59502797) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate.

Molecular Properties

Compound Name1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
PubChem CID59502797
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Name1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
SMILESCCCCC(CC)COC(=O)OCC(C)OC(=O)OCC(CC)CCCC
InChIInChI=1S/C21H40O6/c1-6-10-12-18(8-3)15-25-20(22)24-14-17(5)27-21(23)26-16-19(9-4)13-11-7-2/h17-19H,6-16H2,1-5H3
InChIKeyGGXCRYNVMSHYPN-UHFFFAOYSA-N
XLogP6.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate
CID 122553511
ethyl 2-ethylhexyl carbonate
CID 54194012
1-(2-ethylhexoxy)propan-2-yl 2-(2-hydroxyethoxy)propyl carbonate
CID 177094279
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate
CID 59502807
2-ethylhexyl pentadecyl carbonate
CID 91693131
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
2-ethylhexyl 2-methylbutanoate
CID 3023949
bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol
CID 160953382
[ethyl(dimethyl)silyl] 2-ethylhexyl carbonate
CID 155712729
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
decan-2-yl 2-methylpropyl carbonate
CID 91692891

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate?
The IUPAC name of 1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate (CID 59502797) is 1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate.
What is the SMILES notation for 1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate?
The canonical SMILES for 1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate is CCCCC(CC)COC(=O)OCC(C)OC(=O)OCC(CC)CCCC.
What is the InChIKey of 1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate?
The InChIKey is GGXCRYNVMSHYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O6/c1-6-10-12-18(8-3)15-25-20(22)24-14-17(5)27-21(23)26-16-19(9-4)13-11-7-2/h17-19H,6-16H2,1-5H3.
What are the key properties of 1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate?
1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate has a molecular weight of 388.55 g/mol, XLogP of 6.11, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate is sourced from PubChem (CID 59502797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).