bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C30H52O4 — CID 101245070

IUPACbis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)[C@H]1[C@H](C(=O)OCC(CC)CCCC)[C@H]2C=C(C)[C@@H]1CC2C(C)C
InChIInChI=1S/C30H52O4/c1-8-12-14-22(10-3)18-33-29(31)27-25-17-24(20(5)6)26(16-21(25)7)28(27)30(32)34-19-23(11-4)15-13-9-2/h16,20,22-28H,8-15,17-19H2,1-7H3/t22?,23?,24?,25-,26-,27+,28+/m0/s1
InChIKeyOKUOIDPYBTXDQJ-XCOMMOOWSA-N
MW476.74 g/mol
LogP7.61
Rot. Bonds15

About bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 101245070) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID101245070
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Namebis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)[C@H]1[C@H](C(=O)OCC(CC)CCCC)[C@H]2C=C(C)[C@@H]1CC2C(C)C
InChIInChI=1S/C30H52O4/c1-8-12-14-22(10-3)18-33-29(31)27-25-17-24(20(5)6)26(16-21(25)7)28(27)30(32)34-19-23(11-4)15-13-9-2/h16,20,22-28H,8-15,17-19H2,1-7H3/t22?,23?,24?,25-,26-,27+,28+/m0/s1
InChIKeyOKUOIDPYBTXDQJ-XCOMMOOWSA-N
XLogP7.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate with MolForge

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Related Compounds

tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid
CID 175018771
ethyl 2-ethylhexyl carbonate
CID 54194012
2-ethylhexyl 2-methylbutanoate
CID 3023949
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792
2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
CID 54759486
1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
CID 59502797
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
CID 87115566

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 101245070) is bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is CCCCC(CC)COC(=O)[C@H]1[C@H](C(=O)OCC(CC)CCCC)[C@H]2C=C(C)[C@@H]1CC2C(C)C.
What is the InChIKey of bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is OKUOIDPYBTXDQJ-XCOMMOOWSA-N. The full InChI is InChI=1S/C30H52O4/c1-8-12-14-22(10-3)18-33-29(31)27-25-17-24(20(5)6)26(16-21(25)7)28(27)30(32)34-19-23(11-4)15-13-9-2/h16,20,22-28H,8-15,17-19H2,1-7H3/t22?,23?,24?,25-,26-,27+,28+/m0/s1.
What are the key properties of bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 476.74 g/mol, XLogP of 7.61, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 101245070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).