bis(3-methylbutyl) 2-methylidenebutanedioate

C15H26O4 — CID 54545939

IUPACbis(3-methylbutyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCC(C)C)C(=O)OCCC(C)C
InChIInChI=1S/C15H26O4/c1-11(2)6-8-18-14(16)10-13(5)15(17)19-9-7-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyZGNGUOCSCAABPY-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.11
Rot. Bonds9

About bis(3-methylbutyl) 2-methylidenebutanedioate

bis(3-methylbutyl) 2-methylidenebutanedioate (PubChem CID 54545939) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is bis(3-methylbutyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) 2-methylidenebutanedioate
PubChem CID54545939
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namebis(3-methylbutyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCC(C)C)C(=O)OCCC(C)C
InChIInChI=1S/C15H26O4/c1-11(2)6-8-18-14(16)10-13(5)15(17)19-9-7-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyZGNGUOCSCAABPY-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 2-methylidenebutanedioate?
The IUPAC name of bis(3-methylbutyl) 2-methylidenebutanedioate (CID 54545939) is bis(3-methylbutyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(3-methylbutyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(3-methylbutyl) 2-methylidenebutanedioate is C=C(CC(=O)OCCC(C)C)C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) 2-methylidenebutanedioate?
The InChIKey is ZGNGUOCSCAABPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-11(2)6-8-18-14(16)10-13(5)15(17)19-9-7-12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of bis(3-methylbutyl) 2-methylidenebutanedioate?
bis(3-methylbutyl) 2-methylidenebutanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 2-methylidenebutanedioate is sourced from PubChem (CID 54545939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).