bis(2-ethylhexyl) 2-benzylhexanedioate

C29H48O4 — CID 140633299

IUPACbis(2-ethylhexyl) 2-benzylhexanedioate
SMILESCCCCC(CC)COC(=O)CCCC(Cc1ccccc1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C29H48O4/c1-5-9-15-24(7-3)22-32-28(30)20-14-19-27(21-26-17-12-11-13-18-26)29(31)33-23-25(8-4)16-10-6-2/h11-13,17-18,24-25,27H,5-10,14-16,19-23H2,1-4H3
InChIKeyOVTFOGCBXDTJQS-UHFFFAOYSA-N
MW460.70 g/mol
LogP7.53
Rot. Bonds19

About bis(2-ethylhexyl) 2-benzylhexanedioate

bis(2-ethylhexyl) 2-benzylhexanedioate (PubChem CID 140633299) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-benzylhexanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-benzylhexanedioate
PubChem CID140633299
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Namebis(2-ethylhexyl) 2-benzylhexanedioate
SMILESCCCCC(CC)COC(=O)CCCC(Cc1ccccc1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C29H48O4/c1-5-9-15-24(7-3)22-32-28(30)20-14-19-27(21-26-17-12-11-13-18-26)29(31)33-23-25(8-4)16-10-6-2/h11-13,17-18,24-25,27H,5-10,14-16,19-23H2,1-4H3
InChIKeyOVTFOGCBXDTJQS-UHFFFAOYSA-N
XLogP7.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-benzylhexanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-benzylhexanedioate (CID 140633299) is bis(2-ethylhexyl) 2-benzylhexanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-benzylhexanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-benzylhexanedioate is CCCCC(CC)COC(=O)CCCC(Cc1ccccc1)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-benzylhexanedioate?
The InChIKey is OVTFOGCBXDTJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-5-9-15-24(7-3)22-32-28(30)20-14-19-27(21-26-17-12-11-13-18-26)29(31)33-23-25(8-4)16-10-6-2/h11-13,17-18,24-25,27H,5-10,14-16,19-23H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) 2-benzylhexanedioate?
bis(2-ethylhexyl) 2-benzylhexanedioate has a molecular weight of 460.70 g/mol, XLogP of 7.53, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-benzylhexanedioate is sourced from PubChem (CID 140633299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).