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

C26H46O4 — CID 90789988

IUPACbis(3,7-dimethyloct-6-enyl) hexanedioate
SMILESCC(C)=CCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H46O4/c1-21(2)11-9-13-23(5)17-19-29-25(27)15-7-8-16-26(28)30-20-18-24(6)14-10-12-22(3)4/h11-12,23-24H,7-10,13-20H2,1-6H3
InChIKeyJYCAVOFTMMNBEY-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.18
Rot. Bonds17

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

bis(3,7-dimethyloct-6-enyl) hexanedioate (PubChem CID 90789988) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is bis(3,7-dimethyloct-6-enyl) hexanedioate.

Molecular Properties

Compound Namebis(3,7-dimethyloct-6-enyl) hexanedioate
PubChem CID90789988
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namebis(3,7-dimethyloct-6-enyl) hexanedioate
SMILESCC(C)=CCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H46O4/c1-21(2)11-9-13-23(5)17-19-29-25(27)15-7-8-16-26(28)30-20-18-24(6)14-10-12-22(3)4/h11-12,23-24H,7-10,13-20H2,1-6H3
InChIKeyJYCAVOFTMMNBEY-UHFFFAOYSA-N
XLogP7.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.18
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) hexanedioate?
The IUPAC name of bis(3,7-dimethyloct-6-enyl) hexanedioate (CID 90789988) is bis(3,7-dimethyloct-6-enyl) hexanedioate.
What is the SMILES notation for bis(3,7-dimethyloct-6-enyl) hexanedioate?
The canonical SMILES for bis(3,7-dimethyloct-6-enyl) hexanedioate is CC(C)=CCCC(C)CCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of bis(3,7-dimethyloct-6-enyl) hexanedioate?
The InChIKey is JYCAVOFTMMNBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-21(2)11-9-13-23(5)17-19-29-25(27)15-7-8-16-26(28)30-20-18-24(6)14-10-12-22(3)4/h11-12,23-24H,7-10,13-20H2,1-6H3.
What are the key properties of bis(3,7-dimethyloct-6-enyl) hexanedioate?
bis(3,7-dimethyloct-6-enyl) hexanedioate has a molecular weight of 422.65 g/mol, XLogP of 7.18, 17 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) hexanedioate is sourced from PubChem (CID 90789988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).