trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

C26H48O4 — CID 175056802

IUPACtrans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)[C@@H]1CC[C@](C)(C(=O)OCC(CC)CCCC)C1(C)C
InChIInChI=1S/C26H48O4/c1-8-12-14-20(10-3)18-29-23(27)22-16-17-26(7,25(22,5)6)24(28)30-19-21(11-4)15-13-9-2/h20-22H,8-19H2,1-7H3/t20?,21?,22-,26+/m0/s1
InChIKeyFZMLAKOUUYUIOD-WOVMPUMLSA-N
MW424.67 g/mol
LogP6.95
Rot. Bonds14

About trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (PubChem CID 175056802) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Nametrans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
PubChem CID175056802
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Nametrans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)[C@@H]1CC[C@](C)(C(=O)OCC(CC)CCCC)C1(C)C
InChIInChI=1S/C26H48O4/c1-8-12-14-20(10-3)18-29-23(27)22-16-17-26(7,25(22,5)6)24(28)30-19-21(11-4)15-13-9-2/h20-22H,8-19H2,1-7H3/t20?,21?,22-,26+/m0/s1
InChIKeyFZMLAKOUUYUIOD-WOVMPUMLSA-N
XLogP6.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
2-ethylhexyl 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143295957
1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 155455065
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid
CID 175142682
triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide
CID 135121827
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
CID 174499423
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 63708179
2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate
CID 138600539
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792

Frequently Asked Questions

What is the IUPAC name of trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The IUPAC name of trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (CID 175056802) is trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is CCCCC(CC)COC(=O)[C@@H]1CC[C@](C)(C(=O)OCC(CC)CCCC)C1(C)C.
What is the InChIKey of trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The InChIKey is FZMLAKOUUYUIOD-WOVMPUMLSA-N. The full InChI is InChI=1S/C26H48O4/c1-8-12-14-20(10-3)18-29-23(27)22-16-17-26(7,25(22,5)6)24(28)30-19-21(11-4)15-13-9-2/h20-22H,8-19H2,1-7H3/t20?,21?,22-,26+/m0/s1.
What are the key properties of trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate has a molecular weight of 424.67 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 175056802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).