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

C24H42O4 — CID 90759830

IUPACbis(3,7-dimethyloct-6-enyl) butanedioate
SMILESCC(C)=CCCC(C)CCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C24H42O4/c1-19(2)9-7-11-21(5)15-17-27-23(25)13-14-24(26)28-18-16-22(6)12-8-10-20(3)4/h9-10,21-22H,7-8,11-18H2,1-6H3
InChIKeyGMLQUIFZFBXXCI-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.40
Rot. Bonds15

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

bis(3,7-dimethyloct-6-enyl) butanedioate (PubChem CID 90759830) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is bis(3,7-dimethyloct-6-enyl) butanedioate.

Molecular Properties

Compound Namebis(3,7-dimethyloct-6-enyl) butanedioate
PubChem CID90759830
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namebis(3,7-dimethyloct-6-enyl) butanedioate
SMILESCC(C)=CCCC(C)CCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C24H42O4/c1-19(2)9-7-11-21(5)15-17-27-23(25)13-14-24(26)28-18-16-22(6)12-8-10-20(3)4/h9-10,21-22H,7-8,11-18H2,1-6H3
InChIKeyGMLQUIFZFBXXCI-UHFFFAOYSA-N
XLogP6.40
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 ≤ 56.40
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(3,7-dimethyloct-6-enyl) butanedioate?
The IUPAC name of bis(3,7-dimethyloct-6-enyl) butanedioate (CID 90759830) is bis(3,7-dimethyloct-6-enyl) butanedioate.
What is the SMILES notation for bis(3,7-dimethyloct-6-enyl) butanedioate?
The canonical SMILES for bis(3,7-dimethyloct-6-enyl) butanedioate is CC(C)=CCCC(C)CCOC(=O)CCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of bis(3,7-dimethyloct-6-enyl) butanedioate?
The InChIKey is GMLQUIFZFBXXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-19(2)9-7-11-21(5)15-17-27-23(25)13-14-24(26)28-18-16-22(6)12-8-10-20(3)4/h9-10,21-22H,7-8,11-18H2,1-6H3.
What are the key properties of bis(3,7-dimethyloct-6-enyl) butanedioate?
bis(3,7-dimethyloct-6-enyl) butanedioate has a molecular weight of 394.60 g/mol, XLogP of 6.40, 15 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) butanedioate is sourced from PubChem (CID 90759830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).