bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate

C21H34O8 — CID 139902502

IUPACbis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)CCOCCCC)C(=O)OCC(=O)CCOCCCC
InChIInChI=1S/C21H34O8/c1-4-6-10-26-12-8-18(22)15-28-20(24)14-17(3)21(25)29-16-19(23)9-13-27-11-7-5-2/h3-16H2,1-2H3
InChIKeyIHJKEBFGEAALLT-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.57
Rot. Bonds19

About bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate

bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate (PubChem CID 139902502) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate
PubChem CID139902502
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Namebis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)CCOCCCC)C(=O)OCC(=O)CCOCCCC
InChIInChI=1S/C21H34O8/c1-4-6-10-26-12-8-18(22)15-28-20(24)14-17(3)21(25)29-16-19(23)9-13-27-11-7-5-2/h3-16H2,1-2H3
InChIKeyIHJKEBFGEAALLT-UHFFFAOYSA-N
XLogP2.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate?
The IUPAC name of bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate (CID 139902502) is bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate is C=C(CC(=O)OCC(=O)CCOCCCC)C(=O)OCC(=O)CCOCCCC.
What is the InChIKey of bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate?
The InChIKey is IHJKEBFGEAALLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O8/c1-4-6-10-26-12-8-18(22)15-28-20(24)14-17(3)21(25)29-16-19(23)9-13-27-11-7-5-2/h3-16H2,1-2H3.
What are the key properties of bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate?
bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate has a molecular weight of 414.50 g/mol, XLogP of 2.57, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butoxy-2-oxobutyl) 2-methylidenebutanedioate is sourced from PubChem (CID 139902502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).