bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate

C31H52O4 — CID 123215467

IUPACbis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate
SMILESC#CC(C)(CC)CC(C)(C)OC(=O)CC(C)(C)CC(C)(C)CC(=O)OC(C)(C)CC(C)(C#C)CC
InChIInChI=1S/C31H52O4/c1-15-30(13,16-2)22-28(9,10)34-24(32)19-26(5,6)21-27(7,8)20-25(33)35-29(11,12)23-31(14,17-3)18-4/h1,3H,16,18-23H2,2,4-14H3
InChIKeyNRLGPRRJLZZJDD-UHFFFAOYSA-N
MW488.75 g/mol
LogP7.73
Rot. Bonds14

About bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate

bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate (PubChem CID 123215467) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate.

Molecular Properties

Compound Namebis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate
PubChem CID123215467
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Namebis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate
SMILESC#CC(C)(CC)CC(C)(C)OC(=O)CC(C)(C)CC(C)(C)CC(=O)OC(C)(C)CC(C)(C#C)CC
InChIInChI=1S/C31H52O4/c1-15-30(13,16-2)22-28(9,10)34-24(32)19-26(5,6)21-27(7,8)20-25(33)35-29(11,12)23-31(14,17-3)18-4/h1,3H,16,18-23H2,2,4-14H3
InChIKeyNRLGPRRJLZZJDD-UHFFFAOYSA-N
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3,5,5-tetramethyl-6-sulfamoylhexanoate
CID 167520571
(4-amino-2,4-dimethylpentan-2-yl) 3-ethoxy-3-methylbutanoate
CID 165041539
tert-butyl 5-bromo-3,3,5-trimethylhexanoate
CID 166705206
methyl 5-bromo-3,3,5-trimethylheptanoate
CID 89376029
methyl 3,3-dimethylpentanoate
CID 3757207
3-ethyl-3-methylpent-4-yn-1-ol
CID 174674831
2-methylbutan-2-yl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]peroxyacetate
CID 141485215
2-methylbutan-2-yl 2-(2-methylbutan-2-yloxy)acetate
CID 140993287
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
silyl 2-ethyl-2-ethynylbut-3-ynoate
CID 123459846
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
CID 54513206
2,4,4-trimethylpentan-2-yl 2-methoxyacetate
CID 141070664

Frequently Asked Questions

What is the IUPAC name of bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate?
The IUPAC name of bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate (CID 123215467) is bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate.
What is the SMILES notation for bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate?
The canonical SMILES for bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate is C#CC(C)(CC)CC(C)(C)OC(=O)CC(C)(C)CC(C)(C)CC(=O)OC(C)(C)CC(C)(C#C)CC.
What is the InChIKey of bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate?
The InChIKey is NRLGPRRJLZZJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O4/c1-15-30(13,16-2)22-28(9,10)34-24(32)19-26(5,6)21-27(7,8)20-25(33)35-29(11,12)23-31(14,17-3)18-4/h1,3H,16,18-23H2,2,4-14H3.
What are the key properties of bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate?
bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate has a molecular weight of 488.75 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethyl-2,4-dimethylhex-5-yn-2-yl) 3,3,5,5-tetramethylheptanedioate is sourced from PubChem (CID 123215467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).