bis(2,2-dimethylpropyl) 2-octylbutanedioate

C22H42O4 — CID 22733732

IUPACbis(2,2-dimethylpropyl) 2-octylbutanedioate
SMILESCCCCCCCCC(CC(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C22H42O4/c1-8-9-10-11-12-13-14-18(20(24)26-17-22(5,6)7)15-19(23)25-16-21(2,3)4/h18H,8-17H2,1-7H3
InChIKeyIFVOISMLPBCNIY-UHFFFAOYSA-N
MW370.57 g/mol
LogP5.92
Rot. Bonds12

About bis(2,2-dimethylpropyl) 2-octylbutanedioate

bis(2,2-dimethylpropyl) 2-octylbutanedioate (PubChem CID 22733732) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-octylbutanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2-octylbutanedioate
PubChem CID22733732
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namebis(2,2-dimethylpropyl) 2-octylbutanedioate
SMILESCCCCCCCCC(CC(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C22H42O4/c1-8-9-10-11-12-13-14-18(20(24)26-17-22(5,6)7)15-19(23)25-16-21(2,3)4/h18H,8-17H2,1-7H3
InChIKeyIFVOISMLPBCNIY-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2,2-dimethylpropyl) 2-octylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-octylbutanedioate
CID 15054026
dipropyl 2-heptylbutanedioate
CID 174805118
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
2,2-dimethylpropyl tetradecanoate
CID 14402139
2-octylbutanediperoxoic acid
CID 15919706
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
[2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate
CID 140885315
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012
ditridecyl 2-[(E)-icos-12-enyl]butanedioate
CID 101276991
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027
didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-octylbutanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) 2-octylbutanedioate (CID 22733732) is bis(2,2-dimethylpropyl) 2-octylbutanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2-octylbutanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2-octylbutanedioate is CCCCCCCCC(CC(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) 2-octylbutanedioate?
The InChIKey is IFVOISMLPBCNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-8-9-10-11-12-13-14-18(20(24)26-17-22(5,6)7)15-19(23)25-16-21(2,3)4/h18H,8-17H2,1-7H3.
What are the key properties of bis(2,2-dimethylpropyl) 2-octylbutanedioate?
bis(2,2-dimethylpropyl) 2-octylbutanedioate has a molecular weight of 370.57 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 2-octylbutanedioate is sourced from PubChem (CID 22733732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).