bis(2-methylpropyl) 2,3-dimethylhexadecanedioate

C26H50O4 — CID 87116791

IUPACbis(2-methylpropyl) 2,3-dimethylhexadecanedioate
SMILESCC(C)COC(=O)CCCCCCCCCCCCC(C)C(C)C(=O)OCC(C)C
InChIInChI=1S/C26H50O4/c1-21(2)19-29-25(27)18-16-14-12-10-8-7-9-11-13-15-17-23(5)24(6)26(28)30-20-22(3)4/h21-24H,7-20H2,1-6H3
InChIKeyHIZROGPREWNUKP-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.34
Rot. Bonds19

About bis(2-methylpropyl) 2,3-dimethylhexadecanedioate

bis(2-methylpropyl) 2,3-dimethylhexadecanedioate (PubChem CID 87116791) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is bis(2-methylpropyl) 2,3-dimethylhexadecanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2,3-dimethylhexadecanedioate
PubChem CID87116791
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Namebis(2-methylpropyl) 2,3-dimethylhexadecanedioate
SMILESCC(C)COC(=O)CCCCCCCCCCCCC(C)C(C)C(=O)OCC(C)C
InChIInChI=1S/C26H50O4/c1-21(2)19-29-25(27)18-16-14-12-10-8-7-9-11-13-15-17-23(5)24(6)26(28)30-20-22(3)4/h21-24H,7-20H2,1-6H3
InChIKeyHIZROGPREWNUKP-UHFFFAOYSA-N
XLogP7.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpropyl) 2-propan-2-ylpentadecanedioate
CID 87116293
bis(5-methylhexyl) 2,3-dimethylhexadecanedioate
CID 87116908
dibutyl 2,3-dimethylnonadecanedioate
CID 87117918
bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate
CID 87117444
dioctyl 2,3-dimethyldodecanedioate
CID 87116170
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
CID 131799886
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131799718
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
CID 131799441
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131799652
[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
CID 131800846
[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800112

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2,3-dimethylhexadecanedioate?
The IUPAC name of bis(2-methylpropyl) 2,3-dimethylhexadecanedioate (CID 87116791) is bis(2-methylpropyl) 2,3-dimethylhexadecanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2,3-dimethylhexadecanedioate?
The canonical SMILES for bis(2-methylpropyl) 2,3-dimethylhexadecanedioate is CC(C)COC(=O)CCCCCCCCCCCCC(C)C(C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2,3-dimethylhexadecanedioate?
The InChIKey is HIZROGPREWNUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-21(2)19-29-25(27)18-16-14-12-10-8-7-9-11-13-15-17-23(5)24(6)26(28)30-20-22(3)4/h21-24H,7-20H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2,3-dimethylhexadecanedioate?
bis(2-methylpropyl) 2,3-dimethylhexadecanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.34, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2,3-dimethylhexadecanedioate is sourced from PubChem (CID 87116791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).