bis(2,6-dimethyloct-7-en-2-yl) butanedioate

C24H42O4 — CID 54083920

IUPACbis(2,6-dimethyloct-7-en-2-yl) butanedioate
SMILESC=CC(C)CCCC(C)(C)OC(=O)CCC(=O)OC(C)(C)CCCC(C)C=C
InChIInChI=1S/C24H42O4/c1-9-19(3)13-11-17-23(5,6)27-21(25)15-16-22(26)28-24(7,8)18-12-14-20(4)10-2/h9-10,19-20H,1-2,11-18H2,3-8H3
InChIKeyMPBHVKPQTWQLDD-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.39
Rot. Bonds15

About bis(2,6-dimethyloct-7-en-2-yl) butanedioate

bis(2,6-dimethyloct-7-en-2-yl) butanedioate (PubChem CID 54083920) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is bis(2,6-dimethyloct-7-en-2-yl) butanedioate.

Molecular Properties

Compound Namebis(2,6-dimethyloct-7-en-2-yl) butanedioate
PubChem CID54083920
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namebis(2,6-dimethyloct-7-en-2-yl) butanedioate
SMILESC=CC(C)CCCC(C)(C)OC(=O)CCC(=O)OC(C)(C)CCCC(C)C=C
InChIInChI=1S/C24H42O4/c1-9-19(3)13-11-17-23(5,6)27-21(25)15-16-22(26)28-24(7,8)18-12-14-20(4)10-2/h9-10,19-20H,1-2,11-18H2,3-8H3
InChIKeyMPBHVKPQTWQLDD-UHFFFAOYSA-N
XLogP6.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethyloct-7-en-2-yl) butanedioate?
The IUPAC name of bis(2,6-dimethyloct-7-en-2-yl) butanedioate (CID 54083920) is bis(2,6-dimethyloct-7-en-2-yl) butanedioate.
What is the SMILES notation for bis(2,6-dimethyloct-7-en-2-yl) butanedioate?
The canonical SMILES for bis(2,6-dimethyloct-7-en-2-yl) butanedioate is C=CC(C)CCCC(C)(C)OC(=O)CCC(=O)OC(C)(C)CCCC(C)C=C.
What is the InChIKey of bis(2,6-dimethyloct-7-en-2-yl) butanedioate?
The InChIKey is MPBHVKPQTWQLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-9-19(3)13-11-17-23(5,6)27-21(25)15-16-22(26)28-24(7,8)18-12-14-20(4)10-2/h9-10,19-20H,1-2,11-18H2,3-8H3.
What are the key properties of bis(2,6-dimethyloct-7-en-2-yl) butanedioate?
bis(2,6-dimethyloct-7-en-2-yl) butanedioate has a molecular weight of 394.60 g/mol, XLogP of 6.39, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethyloct-7-en-2-yl) butanedioate is sourced from PubChem (CID 54083920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).