bis(but-3-enyl) decanedioate

C18H30O4 — CID 91692767

IUPACbis(but-3-enyl) decanedioate
SMILESC=CCCOC(=O)CCCCCCCCC(=O)OCCC=C
InChIInChI=1S/C18H30O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-4H,1-2,5-16H2
InChIKeyOJYNZEKRFKIIRG-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.35
Rot. Bonds15

About bis(but-3-enyl) decanedioate

bis(but-3-enyl) decanedioate (PubChem CID 91692767) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is bis(but-3-enyl) decanedioate.

Molecular Properties

Compound Namebis(but-3-enyl) decanedioate
PubChem CID91692767
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namebis(but-3-enyl) decanedioate
SMILESC=CCCOC(=O)CCCCCCCCC(=O)OCCC=C
InChIInChI=1S/C18H30O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-4H,1-2,5-16H2
InChIKeyOJYNZEKRFKIIRG-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.35
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(but-3-enyl) decanedioate?
The IUPAC name of bis(but-3-enyl) decanedioate (CID 91692767) is bis(but-3-enyl) decanedioate.
What is the SMILES notation for bis(but-3-enyl) decanedioate?
The canonical SMILES for bis(but-3-enyl) decanedioate is C=CCCOC(=O)CCCCCCCCC(=O)OCCC=C.
What is the InChIKey of bis(but-3-enyl) decanedioate?
The InChIKey is OJYNZEKRFKIIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-4H,1-2,5-16H2.
What are the key properties of bis(but-3-enyl) decanedioate?
bis(but-3-enyl) decanedioate has a molecular weight of 310.43 g/mol, XLogP of 4.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-enyl) decanedioate is sourced from PubChem (CID 91692767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).