bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate

C22H42O4 — CID 141386018

IUPACbis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate
SMILESCCCCCCC(CCC(C)C)(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C22H42O4/c1-8-9-10-11-13-22(14-12-17(2)3,20(23)25-15-18(4)5)21(24)26-16-19(6)7/h17-19H,8-16H2,1-7H3
InChIKeyDAOJGQYDUHHYBW-UHFFFAOYSA-N
MW370.57 g/mol
LogP5.78
Rot. Bonds14

About bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate

bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate (PubChem CID 141386018) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate
PubChem CID141386018
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namebis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate
SMILESCCCCCCC(CCC(C)C)(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C22H42O4/c1-8-9-10-11-13-22(14-12-17(2)3,20(23)25-15-18(4)5)21(24)26-16-19(6)7/h17-19H,8-16H2,1-7H3
InChIKeyDAOJGQYDUHHYBW-UHFFFAOYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 55.78
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

2-methylpropyl 2,2-dimethylheptanoate
CID 58096950
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
1-O-(2-methylpropyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91714570
dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate
CID 139692191
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate
CID 175364356
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
tetraethyl dodecane-1,1,8,8-tetracarboxylate
CID 141426863

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate (CID 141386018) is bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate is CCCCCCC(CCC(C)C)(C(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate?
The InChIKey is DAOJGQYDUHHYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-8-9-10-11-13-22(14-12-17(2)3,20(23)25-15-18(4)5)21(24)26-16-19(6)7/h17-19H,8-16H2,1-7H3.
What are the key properties of bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate?
bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate has a molecular weight of 370.57 g/mol, XLogP of 5.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate is sourced from PubChem (CID 141386018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).