bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate

C22H36O5 — CID 137368086

IUPACbis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
SMILESCCCC[C@H](CC)COC(=O)c1ccc(C(=O)OC[C@@H](CC)CCCC)o1
InChIInChI=1S/C22H36O5/c1-5-9-11-17(7-3)15-25-21(23)19-13-14-20(27-19)22(24)26-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/t17-,18-/m0/s1
InChIKeyVOBWVELQRRCFBM-ROUUACIJSA-N
MW380.53 g/mol
LogP6.03
Rot. Bonds14

About bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate

bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate (PubChem CID 137368086) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate.

Molecular Properties

Compound Namebis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
PubChem CID137368086
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namebis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
SMILESCCCC[C@H](CC)COC(=O)c1ccc(C(=O)OC[C@@H](CC)CCCC)o1
InChIInChI=1S/C22H36O5/c1-5-9-11-17(7-3)15-25-21(23)19-13-14-20(27-19)22(24)26-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/t17-,18-/m0/s1
InChIKeyVOBWVELQRRCFBM-ROUUACIJSA-N
XLogP6.03
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-butylnonyl 5-methylfuran-2-carboxylate
CID 169048234
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65373732
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-(2-sulfanylethyl)octyl 5-methylfuran-2-carboxylate
CID 171650418
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
2-ethylhexyl 4-formylbenzoate
CID 138566584

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate?
The IUPAC name of bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate (CID 137368086) is bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate.
What is the SMILES notation for bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate?
The canonical SMILES for bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate is CCCC[C@H](CC)COC(=O)c1ccc(C(=O)OC[C@@H](CC)CCCC)o1.
What is the InChIKey of bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate?
The InChIKey is VOBWVELQRRCFBM-ROUUACIJSA-N. The full InChI is InChI=1S/C22H36O5/c1-5-9-11-17(7-3)15-25-21(23)19-13-14-20(27-19)22(24)26-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate?
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate has a molecular weight of 380.53 g/mol, XLogP of 6.03, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate is sourced from PubChem (CID 137368086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).