bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol

C23H48O5 — CID 160953382

IUPACbis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol
SMILESCCC(C)(C)C(O)O.CCCCC(CC)COC(=O)OCC(CC)CCCC
InChIInChI=1S/C17H34O3.C6H14O2/c1-5-9-11-15(7-3)13-19-17(18)20-14-16(8-4)12-10-6-2;1-4-6(2,3)5(7)8/h15-16H,5-14H2,1-4H3;5,7-8H,4H2,1-3H3
InChIKeySWBDMWYAKKGYGN-UHFFFAOYSA-N
MW404.63 g/mol
LogP6.31
Rot. Bonds14

About bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol

bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol (PubChem CID 160953382) has the molecular formula C23H48O5 and a molecular weight of 404.63 g/mol. Its IUPAC name is bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol.

Molecular Properties

Compound Namebis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol
PubChem CID160953382
Molecular FormulaC23H48O5
Molecular Weight404.63 g/mol
Exact Mass404.35
IUPAC Namebis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol
SMILESCCC(C)(C)C(O)O.CCCCC(CC)COC(=O)OCC(CC)CCCC
InChIInChI=1S/C17H34O3.C6H14O2/c1-5-9-11-15(7-3)13-19-17(18)20-14-16(8-4)12-10-6-2;1-4-6(2,3)5(7)8/h15-16H,5-14H2,1-4H3;5,7-8H,4H2,1-3H3
InChIKeySWBDMWYAKKGYGN-UHFFFAOYSA-N
XLogP6.31
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.63
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethylhexyl carbonate
CID 54194012
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
[(2S)-2-ethylhexyl] 2-methylbutan-2-yloxy carbonate
CID 98090545
2-ethylhexyl pentadecyl carbonate
CID 91693131
2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123332449
1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
CID 59502797
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
[ethyl(dimethyl)silyl] 2-ethylhexyl carbonate
CID 155712729
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
CID 87194850

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol?
The IUPAC name of bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol (CID 160953382) is bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol.
What is the SMILES notation for bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol?
The canonical SMILES for bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol is CCC(C)(C)C(O)O.CCCCC(CC)COC(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol?
The InChIKey is SWBDMWYAKKGYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3.C6H14O2/c1-5-9-11-15(7-3)13-19-17(18)20-14-16(8-4)12-10-6-2;1-4-6(2,3)5(7)8/h15-16H,5-14H2,1-4H3;5,7-8H,4H2,1-3H3.
What are the key properties of bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol?
bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol has a molecular weight of 404.63 g/mol, XLogP of 6.31, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol is sourced from PubChem (CID 160953382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).