bis(3-methylbut-3-enyl) 2-methylidenebutanedioate

C15H22O4 — CID 21304217

IUPACbis(3-methylbut-3-enyl) 2-methylidenebutanedioate
SMILESC=C(C)CCOC(=O)CC(=C)C(=O)OCCC(=C)C
InChIInChI=1S/C15H22O4/c1-11(2)6-8-18-14(16)10-13(5)15(17)19-9-7-12(3)4/h1,3,5-10H2,2,4H3
InChIKeyONOYKCYGORCFDS-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.95
Rot. Bonds9

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

bis(3-methylbut-3-enyl) 2-methylidenebutanedioate (PubChem CID 21304217) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is bis(3-methylbut-3-enyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(3-methylbut-3-enyl) 2-methylidenebutanedioate
PubChem CID21304217
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namebis(3-methylbut-3-enyl) 2-methylidenebutanedioate
SMILESC=C(C)CCOC(=O)CC(=C)C(=O)OCCC(=C)C
InChIInChI=1S/C15H22O4/c1-11(2)6-8-18-14(16)10-13(5)15(17)19-9-7-12(3)4/h1,3,5-10H2,2,4H3
InChIKeyONOYKCYGORCFDS-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylbut-3-enyl) 2-methylidenebutanedioate?
The IUPAC name of bis(3-methylbut-3-enyl) 2-methylidenebutanedioate (CID 21304217) is bis(3-methylbut-3-enyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(3-methylbut-3-enyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(3-methylbut-3-enyl) 2-methylidenebutanedioate is C=C(C)CCOC(=O)CC(=C)C(=O)OCCC(=C)C.
What is the InChIKey of bis(3-methylbut-3-enyl) 2-methylidenebutanedioate?
The InChIKey is ONOYKCYGORCFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-11(2)6-8-18-14(16)10-13(5)15(17)19-9-7-12(3)4/h1,3,5-10H2,2,4H3.
What are the key properties of bis(3-methylbut-3-enyl) 2-methylidenebutanedioate?
bis(3-methylbut-3-enyl) 2-methylidenebutanedioate has a molecular weight of 266.34 g/mol, XLogP of 2.95, 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) 2-methylidenebutanedioate is sourced from PubChem (CID 21304217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).