bis(3,7-dimethyloctyl) pentanedioate

C25H48O4 — CID 91706570

IUPACbis(3,7-dimethyloctyl) pentanedioate
SMILESCC(C)CCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C25H48O4/c1-20(2)10-7-12-22(5)16-18-28-24(26)14-9-15-25(27)29-19-17-23(6)13-8-11-21(3)4/h20-23H,7-19H2,1-6H3
InChIKeyNUXPEKJWRCBJBZ-UHFFFAOYSA-N
MW412.66 g/mol
LogP6.95
Rot. Bonds18

About bis(3,7-dimethyloctyl) pentanedioate

bis(3,7-dimethyloctyl) pentanedioate (PubChem CID 91706570) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is bis(3,7-dimethyloctyl) pentanedioate.

Molecular Properties

Compound Namebis(3,7-dimethyloctyl) pentanedioate
PubChem CID91706570
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namebis(3,7-dimethyloctyl) pentanedioate
SMILESCC(C)CCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C25H48O4/c1-20(2)10-7-12-22(5)16-18-28-24(26)14-9-15-25(27)29-19-17-23(6)13-8-11-21(3)4/h20-23H,7-19H2,1-6H3
InChIKeyNUXPEKJWRCBJBZ-UHFFFAOYSA-N
XLogP6.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(3,7-dimethyloctyl) pentanedioate?
The IUPAC name of bis(3,7-dimethyloctyl) pentanedioate (CID 91706570) is bis(3,7-dimethyloctyl) pentanedioate.
What is the SMILES notation for bis(3,7-dimethyloctyl) pentanedioate?
The canonical SMILES for bis(3,7-dimethyloctyl) pentanedioate is CC(C)CCCC(C)CCOC(=O)CCCC(=O)OCCC(C)CCCC(C)C.
What is the InChIKey of bis(3,7-dimethyloctyl) pentanedioate?
The InChIKey is NUXPEKJWRCBJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-20(2)10-7-12-22(5)16-18-28-24(26)14-9-15-25(27)29-19-17-23(6)13-8-11-21(3)4/h20-23H,7-19H2,1-6H3.
What are the key properties of bis(3,7-dimethyloctyl) pentanedioate?
bis(3,7-dimethyloctyl) pentanedioate has a molecular weight of 412.66 g/mol, XLogP of 6.95, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,7-dimethyloctyl) pentanedioate is sourced from PubChem (CID 91706570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).