bis(2,2,3-trimethyloctan-3-yl) propanedioate

C25H48O4 — CID 175226011

IUPACbis(2,2,3-trimethyloctan-3-yl) propanedioate
SMILESCCCCCC(C)(OC(=O)CC(=O)OC(C)(CCCCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H48O4/c1-11-13-15-17-24(9,22(3,4)5)28-20(26)19-21(27)29-25(10,23(6,7)8)18-16-14-12-2/h11-19H2,1-10H3
InChIKeyDWYHCNBTFJYSTN-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.23
Rot. Bonds12

About bis(2,2,3-trimethyloctan-3-yl) propanedioate

bis(2,2,3-trimethyloctan-3-yl) propanedioate (PubChem CID 175226011) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is bis(2,2,3-trimethyloctan-3-yl) propanedioate.

Molecular Properties

Compound Namebis(2,2,3-trimethyloctan-3-yl) propanedioate
PubChem CID175226011
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namebis(2,2,3-trimethyloctan-3-yl) propanedioate
SMILESCCCCCC(C)(OC(=O)CC(=O)OC(C)(CCCCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H48O4/c1-11-13-15-17-24(9,22(3,4)5)28-20(26)19-21(27)29-25(10,23(6,7)8)18-16-14-12-2/h11-19H2,1-10H3
InChIKeyDWYHCNBTFJYSTN-UHFFFAOYSA-N
XLogP7.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid
CID 175226013
potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate
CID 175226268
potassium 3-oxo-3-(2,2,3-trimethylundecan-3-yloxy)propanoate
CID 175224927
sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 174969293
potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 175225019
lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid
CID 174967758
magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid
CID 175224843
lithium;potassium;hydride;3-(7-methylnonadecan-7-yloxy)-3-oxopropanoic acid
CID 174968630
3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid
CID 155250044
2,2,3-trimethyldecan-3-yloxysilane
CID 173402101
2-methyloctan-2-yl 2-bromoacetate
CID 166542416
sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate
CID 175226070

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3-trimethyloctan-3-yl) propanedioate?
The IUPAC name of bis(2,2,3-trimethyloctan-3-yl) propanedioate (CID 175226011) is bis(2,2,3-trimethyloctan-3-yl) propanedioate.
What is the SMILES notation for bis(2,2,3-trimethyloctan-3-yl) propanedioate?
The canonical SMILES for bis(2,2,3-trimethyloctan-3-yl) propanedioate is CCCCCC(C)(OC(=O)CC(=O)OC(C)(CCCCC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of bis(2,2,3-trimethyloctan-3-yl) propanedioate?
The InChIKey is DWYHCNBTFJYSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-11-13-15-17-24(9,22(3,4)5)28-20(26)19-21(27)29-25(10,23(6,7)8)18-16-14-12-2/h11-19H2,1-10H3.
What are the key properties of bis(2,2,3-trimethyloctan-3-yl) propanedioate?
bis(2,2,3-trimethyloctan-3-yl) propanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3-trimethyloctan-3-yl) propanedioate is sourced from PubChem (CID 175226011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).