bis(3-methylbut-3-enyl) hexanedioate

C16H26O4 — CID 91694583

IUPACbis(3-methylbut-3-enyl) hexanedioate
SMILESC=C(C)CCOC(=O)CCCCC(=O)OCCC(=C)C
InChIInChI=1S/C16H26O4/c1-13(2)9-11-19-15(17)7-5-6-8-16(18)20-12-10-14(3)4/h1,3,5-12H2,2,4H3
InChIKeyCUSBMIUBCIBVOM-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.57
Rot. Bonds11

About bis(3-methylbut-3-enyl) hexanedioate

bis(3-methylbut-3-enyl) hexanedioate (PubChem CID 91694583) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is bis(3-methylbut-3-enyl) hexanedioate.

Molecular Properties

Compound Namebis(3-methylbut-3-enyl) hexanedioate
PubChem CID91694583
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namebis(3-methylbut-3-enyl) hexanedioate
SMILESC=C(C)CCOC(=O)CCCCC(=O)OCCC(=C)C
InChIInChI=1S/C16H26O4/c1-13(2)9-11-19-15(17)7-5-6-8-16(18)20-12-10-14(3)4/h1,3,5-12H2,2,4H3
InChIKeyCUSBMIUBCIBVOM-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.57
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'}

Analyze bis(3-methylbut-3-enyl) hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbut-3-enyl) hexanedioate?
The IUPAC name of bis(3-methylbut-3-enyl) hexanedioate (CID 91694583) is bis(3-methylbut-3-enyl) hexanedioate.
What is the SMILES notation for bis(3-methylbut-3-enyl) hexanedioate?
The canonical SMILES for bis(3-methylbut-3-enyl) hexanedioate is C=C(C)CCOC(=O)CCCCC(=O)OCCC(=C)C.
What is the InChIKey of bis(3-methylbut-3-enyl) hexanedioate?
The InChIKey is CUSBMIUBCIBVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-13(2)9-11-19-15(17)7-5-6-8-16(18)20-12-10-14(3)4/h1,3,5-12H2,2,4H3.
What are the key properties of bis(3-methylbut-3-enyl) hexanedioate?
bis(3-methylbut-3-enyl) hexanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbut-3-enyl) hexanedioate is sourced from PubChem (CID 91694583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).