bis(3-methylbut-2-enyl) decanedioate

C20H34O4 — CID 14917713

IUPACbis(3-methylbut-2-enyl) decanedioate
SMILESCC(C)=CCOC(=O)CCCCCCCCC(=O)OCC=C(C)C
InChIInChI=1S/C20H34O4/c1-17(2)13-15-23-19(21)11-9-7-5-6-8-10-12-20(22)24-16-14-18(3)4/h13-14H,5-12,15-16H2,1-4H3
InChIKeySBTCSFVKCOKYIX-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.13
Rot. Bonds13

About bis(3-methylbut-2-enyl) decanedioate

bis(3-methylbut-2-enyl) decanedioate (PubChem CID 14917713) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is bis(3-methylbut-2-enyl) decanedioate.

Molecular Properties

Compound Namebis(3-methylbut-2-enyl) decanedioate
PubChem CID14917713
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namebis(3-methylbut-2-enyl) decanedioate
SMILESCC(C)=CCOC(=O)CCCCCCCCC(=O)OCC=C(C)C
InChIInChI=1S/C20H34O4/c1-17(2)13-15-23-19(21)11-9-7-5-6-8-10-12-20(22)24-16-14-18(3)4/h13-14H,5-12,15-16H2,1-4H3
InChIKeySBTCSFVKCOKYIX-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.13
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-methylbut-2-enyl) decanedioate?
The IUPAC name of bis(3-methylbut-2-enyl) decanedioate (CID 14917713) is bis(3-methylbut-2-enyl) decanedioate.
What is the SMILES notation for bis(3-methylbut-2-enyl) decanedioate?
The canonical SMILES for bis(3-methylbut-2-enyl) decanedioate is CC(C)=CCOC(=O)CCCCCCCCC(=O)OCC=C(C)C.
What is the InChIKey of bis(3-methylbut-2-enyl) decanedioate?
The InChIKey is SBTCSFVKCOKYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-17(2)13-15-23-19(21)11-9-7-5-6-8-10-12-20(22)24-16-14-18(3)4/h13-14H,5-12,15-16H2,1-4H3.
What are the key properties of bis(3-methylbut-2-enyl) decanedioate?
bis(3-methylbut-2-enyl) decanedioate has a molecular weight of 338.49 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbut-2-enyl) decanedioate is sourced from PubChem (CID 14917713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).