bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate

C25H36O4 — CID 91700392

IUPACbis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate
SMILESC=C(C)C#CC(CC(C)C)OC(=O)CCCC(=O)OC(C#CC(=C)C)CC(C)C
InChIInChI=1S/C25H36O4/c1-18(2)12-14-22(16-20(5)6)28-24(26)10-9-11-25(27)29-23(17-21(7)8)15-13-19(3)4/h20-23H,1,3,9-11,16-17H2,2,4-8H3
InChIKeyLLWKXBOEWFLNHR-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.23
Rot. Bonds10

About bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate

bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate (PubChem CID 91700392) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate.

Molecular Properties

Compound Namebis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate
PubChem CID91700392
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Namebis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate
SMILESC=C(C)C#CC(CC(C)C)OC(=O)CCCC(=O)OC(C#CC(=C)C)CC(C)C
InChIInChI=1S/C25H36O4/c1-18(2)12-14-22(16-20(5)6)28-24(26)10-9-11-25(27)29-23(17-21(7)8)15-13-19(3)4/h20-23H,1,3,9-11,16-17H2,2,4-8H3
InChIKeyLLWKXBOEWFLNHR-UHFFFAOYSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.23
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

6-O-(2,7-dimethyloct-7-en-5-yn-4-yl) 1-O-propyl hexanedioate
CID 91704794
2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate
CID 531064
bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate
CID 91706190
2,6-dimethylnon-1-en-3-yn-5-yl butanoate
CID 530929
1-O-hex-4-yn-3-yl 4-O-(2-methyloct-5-yn-4-yl) butanedioate
CID 91697743
6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate
CID 91713544
1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate
CID 91706429
10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate
CID 91729019
2,5-dimethylhexan-3-yl butanoate
CID 166735096
bis(1-aminoethyl) pentanedioate
CID 155104048
5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247

Frequently Asked Questions

What is the IUPAC name of bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate?
The IUPAC name of bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate (CID 91700392) is bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate.
What is the SMILES notation for bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate?
The canonical SMILES for bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate is C=C(C)C#CC(CC(C)C)OC(=O)CCCC(=O)OC(C#CC(=C)C)CC(C)C.
What is the InChIKey of bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate?
The InChIKey is LLWKXBOEWFLNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-18(2)12-14-22(16-20(5)6)28-24(26)10-9-11-25(27)29-23(17-21(7)8)15-13-19(3)4/h20-23H,1,3,9-11,16-17H2,2,4-8H3.
What are the key properties of bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate?
bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate has a molecular weight of 400.56 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,7-dimethyloct-7-en-5-yn-4-yl) pentanedioate is sourced from PubChem (CID 91700392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).