bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol

C29H48O9 — CID 67524361

IUPACbis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC.OC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H38O4.C5H10O5/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2;6-2-1-10-5(9)4(8)3(2)7/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3;2-9H,1H2/t;2-,3+,4-,5?/m.1/s1
InChIKeyZASWGZHPVPAOMJ-HWQQROTDSA-N
MW540.69 g/mol
LogP3.85
Rot. Bonds14

About bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol

bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol (PubChem CID 67524361) has the molecular formula C29H48O9 and a molecular weight of 540.69 g/mol. Its IUPAC name is bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Namebis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol
PubChem CID67524361
Molecular FormulaC29H48O9
Molecular Weight540.69 g/mol
Exact Mass540.33
IUPAC Namebis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC.OC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H38O4.C5H10O5/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2;6-2-1-10-5(9)4(8)3(2)7/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3;2-9H,1H2/t;2-,3+,4-,5?/m.1/s1
InChIKeyZASWGZHPVPAOMJ-HWQQROTDSA-N
XLogP3.85
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
2-ethylhexyl 2-(diethylamino)benzoate
CID 68841644
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
CID 118478540
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
[2-(2-ethylhexoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 146469755
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol?
The IUPAC name of bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol (CID 67524361) is bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol.
What is the SMILES notation for bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol?
The canonical SMILES for bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol is CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC.OC1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol?
The InChIKey is ZASWGZHPVPAOMJ-HWQQROTDSA-N. The full InChI is InChI=1S/C24H38O4.C5H10O5/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2;6-2-1-10-5(9)4(8)3(2)7/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3;2-9H,1H2/t;2-,3+,4-,5?/m.1/s1.
What are the key properties of bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol?
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol has a molecular weight of 540.69 g/mol, XLogP of 3.85, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) benzene-1,2-dicarboxylate;(3R,4S,5R)-oxane-2,3,4,5-tetrol is sourced from PubChem (CID 67524361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).