bis(3,7-dimethyloct-6-enyl) nonanedioate

C29H52O4 — CID 54321232

IUPACbis(3,7-dimethyloct-6-enyl) nonanedioate
SMILESCC(C)=CCCC(C)CCOC(=O)CCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C29H52O4/c1-24(2)14-12-16-26(5)20-22-32-28(30)18-10-8-7-9-11-19-29(31)33-23-21-27(6)17-13-15-25(3)4/h14-15,26-27H,7-13,16-23H2,1-6H3
InChIKeySRUVTDXQEVMWFL-UHFFFAOYSA-N
MW464.73 g/mol
LogP8.35
Rot. Bonds20

About bis(3,7-dimethyloct-6-enyl) nonanedioate

bis(3,7-dimethyloct-6-enyl) nonanedioate (PubChem CID 54321232) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is bis(3,7-dimethyloct-6-enyl) nonanedioate.

Molecular Properties

Compound Namebis(3,7-dimethyloct-6-enyl) nonanedioate
PubChem CID54321232
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Namebis(3,7-dimethyloct-6-enyl) nonanedioate
SMILESCC(C)=CCCC(C)CCOC(=O)CCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C29H52O4/c1-24(2)14-12-16-26(5)20-22-32-28(30)18-10-8-7-9-11-19-29(31)33-23-21-27(6)17-13-15-25(3)4/h14-15,26-27H,7-13,16-23H2,1-6H3
InChIKeySRUVTDXQEVMWFL-UHFFFAOYSA-N
XLogP8.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,7-dimethyloct-6-enyl) nonanedioate?
The IUPAC name of bis(3,7-dimethyloct-6-enyl) nonanedioate (CID 54321232) is bis(3,7-dimethyloct-6-enyl) nonanedioate.
What is the SMILES notation for bis(3,7-dimethyloct-6-enyl) nonanedioate?
The canonical SMILES for bis(3,7-dimethyloct-6-enyl) nonanedioate is CC(C)=CCCC(C)CCOC(=O)CCCCCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of bis(3,7-dimethyloct-6-enyl) nonanedioate?
The InChIKey is SRUVTDXQEVMWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O4/c1-24(2)14-12-16-26(5)20-22-32-28(30)18-10-8-7-9-11-19-29(31)33-23-21-27(6)17-13-15-25(3)4/h14-15,26-27H,7-13,16-23H2,1-6H3.
What are the key properties of bis(3,7-dimethyloct-6-enyl) nonanedioate?
bis(3,7-dimethyloct-6-enyl) nonanedioate has a molecular weight of 464.73 g/mol, XLogP of 8.35, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,7-dimethyloct-6-enyl) nonanedioate is sourced from PubChem (CID 54321232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).