bis(3-methylbut-3-enyl) butanedioate

C14H22O4 — CID 91694802

IUPACbis(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCCC(=C)C
InChIInChI=1S/C14H22O4/c1-11(2)7-9-17-13(15)5-6-14(16)18-10-8-12(3)4/h1,3,5-10H2,2,4H3
InChIKeyPPUPRAXYBKCKDU-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.79
Rot. Bonds9

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

bis(3-methylbut-3-enyl) butanedioate (PubChem CID 91694802) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is bis(3-methylbut-3-enyl) butanedioate.

Molecular Properties

Compound Namebis(3-methylbut-3-enyl) butanedioate
PubChem CID91694802
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namebis(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCCC(=C)C
InChIInChI=1S/C14H22O4/c1-11(2)7-9-17-13(15)5-6-14(16)18-10-8-12(3)4/h1,3,5-10H2,2,4H3
InChIKeyPPUPRAXYBKCKDU-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.79
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-methylbut-3-enyl) butanedioate?
The IUPAC name of bis(3-methylbut-3-enyl) butanedioate (CID 91694802) is bis(3-methylbut-3-enyl) butanedioate.
What is the SMILES notation for bis(3-methylbut-3-enyl) butanedioate?
The canonical SMILES for bis(3-methylbut-3-enyl) butanedioate is C=C(C)CCOC(=O)CCC(=O)OCCC(=C)C.
What is the InChIKey of bis(3-methylbut-3-enyl) butanedioate?
The InChIKey is PPUPRAXYBKCKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-11(2)7-9-17-13(15)5-6-14(16)18-10-8-12(3)4/h1,3,5-10H2,2,4H3.
What are the key properties of bis(3-methylbut-3-enyl) butanedioate?
bis(3-methylbut-3-enyl) butanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.79, 9 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) butanedioate is sourced from PubChem (CID 91694802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).