bis(1-butoxypropyl) dodecanedioate

C26H50O6 — CID 87198216

IUPACbis(1-butoxypropyl) dodecanedioate
SMILESCCCCOC(CC)OC(=O)CCCCCCCCCCC(=O)OC(CC)OCCCC
InChIInChI=1S/C26H50O6/c1-5-9-21-29-25(7-3)31-23(27)19-17-15-13-11-12-14-16-18-20-24(28)32-26(8-4)30-22-10-6-2/h25-26H,5-22H2,1-4H3
InChIKeyNJAJROLJZZMQTK-UHFFFAOYSA-N
MW458.68 g/mol
LogP7.08
Rot. Bonds23

About bis(1-butoxypropyl) dodecanedioate

bis(1-butoxypropyl) dodecanedioate (PubChem CID 87198216) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is bis(1-butoxypropyl) dodecanedioate.

Molecular Properties

Compound Namebis(1-butoxypropyl) dodecanedioate
PubChem CID87198216
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Namebis(1-butoxypropyl) dodecanedioate
SMILESCCCCOC(CC)OC(=O)CCCCCCCCCCC(=O)OC(CC)OCCCC
InChIInChI=1S/C26H50O6/c1-5-9-21-29-25(7-3)31-23(27)19-17-15-13-11-12-14-16-18-20-24(28)32-26(8-4)30-22-10-6-2/h25-26H,5-22H2,1-4H3
InChIKeyNJAJROLJZZMQTK-UHFFFAOYSA-N
XLogP7.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-pentoxypropyl butanoate
CID 87362466
bis(1,2-dibutoxyethyl) decanedioate
CID 174729483
1-methoxypropyl octadecanoate
CID 20514350
1-butoxypropyl methyl carbonate
CID 87247964
butyl 7,7-dibutoxyheptanoate
CID 545414
1-propan-2-yloxypropyl hexadecanoate
CID 20514421
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-octadecanoyloxyoctyl octadecanoate
CID 140629653

Frequently Asked Questions

What is the IUPAC name of bis(1-butoxypropyl) dodecanedioate?
The IUPAC name of bis(1-butoxypropyl) dodecanedioate (CID 87198216) is bis(1-butoxypropyl) dodecanedioate.
What is the SMILES notation for bis(1-butoxypropyl) dodecanedioate?
The canonical SMILES for bis(1-butoxypropyl) dodecanedioate is CCCCOC(CC)OC(=O)CCCCCCCCCCC(=O)OC(CC)OCCCC.
What is the InChIKey of bis(1-butoxypropyl) dodecanedioate?
The InChIKey is NJAJROLJZZMQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O6/c1-5-9-21-29-25(7-3)31-23(27)19-17-15-13-11-12-14-16-18-20-24(28)32-26(8-4)30-22-10-6-2/h25-26H,5-22H2,1-4H3.
What are the key properties of bis(1-butoxypropyl) dodecanedioate?
bis(1-butoxypropyl) dodecanedioate has a molecular weight of 458.68 g/mol, XLogP of 7.08, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butoxypropyl) dodecanedioate is sourced from PubChem (CID 87198216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).