2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate

C39H74O12 — CID 59502807

IUPAC2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate
SMILESCCCCC(CC)COC(=O)OCC(C)OCC(COC(C)COC(=O)OCC(CC)CCCC)OC(C)COC(=O)OCC(CC)CCCC
InChIInChI=1S/C39H74O12/c1-10-16-19-33(13-4)25-48-37(40)45-22-30(7)43-28-36(51-32(9)24-47-39(42)50-27-35(15-6)21-18-12-3)29-44-31(8)23-46-38(41)49-26-34(14-5)20-17-11-2/h30-36H,10-29H2,1-9H3
InChIKeyDXYPKCTUNQOISO-UHFFFAOYSA-N
MW735.01 g/mol
LogP9.68
Rot. Bonds32

About 2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate

2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate (PubChem CID 59502807) has the molecular formula C39H74O12 and a molecular weight of 735.01 g/mol. Its IUPAC name is 2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate.

Molecular Properties

Compound Name2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate
PubChem CID59502807
Molecular FormulaC39H74O12
Molecular Weight735.01 g/mol
Exact Mass734.52
IUPAC Name2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate
SMILESCCCCC(CC)COC(=O)OCC(C)OCC(COC(C)COC(=O)OCC(CC)CCCC)OC(C)COC(=O)OCC(CC)CCCC
InChIInChI=1S/C39H74O12/c1-10-16-19-33(13-4)25-48-37(40)45-22-30(7)43-28-36(51-32(9)24-47-39(42)50-27-35(15-6)21-18-12-3)29-44-31(8)23-46-38(41)49-26-34(14-5)20-17-11-2/h30-36H,10-29H2,1-9H3
InChIKeyDXYPKCTUNQOISO-UHFFFAOYSA-N
XLogP9.68
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.01
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate with MolForge

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Launch Full Analysis

Related Compounds

1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
CID 59502797
ethyl 2-ethylhexyl carbonate
CID 54194012
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
2-ethylhexyl pentadecyl carbonate
CID 91693131
butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate
CID 122553511
2-(2-butoxybutoxy)propyl 2-methoxyethyl carbonate
CID 87247535
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
2-ethylhexyl 2-methylbutanoate
CID 3023949
1-(2-ethylhexoxy)propan-2-yl 2-(2-hydroxyethoxy)propyl carbonate
CID 177094279
bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol
CID 160953382
(2S)-2-(2-ethylhexoxy)propanoic acid
CID 104875836
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate?
The IUPAC name of 2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate (CID 59502807) is 2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate.
What is the SMILES notation for 2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate?
The canonical SMILES for 2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate is CCCCC(CC)COC(=O)OCC(C)OCC(COC(C)COC(=O)OCC(CC)CCCC)OC(C)COC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate?
The InChIKey is DXYPKCTUNQOISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O12/c1-10-16-19-33(13-4)25-48-37(40)45-22-30(7)43-28-36(51-32(9)24-47-39(42)50-27-35(15-6)21-18-12-3)29-44-31(8)23-46-38(41)49-26-34(14-5)20-17-11-2/h30-36H,10-29H2,1-9H3.
What are the key properties of 2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate?
2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate has a molecular weight of 735.01 g/mol, XLogP of 9.68, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis[1-(2-ethylhexoxycarbonyloxy)propan-2-yloxy]propan-2-yloxy]propyl 2-ethylhexyl carbonate is sourced from PubChem (CID 59502807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).