bis(but-2-ynyl) 2-butylpropanedioate

C15H20O4 — CID 130210013

IUPACbis(but-2-ynyl) 2-butylpropanedioate
SMILESCC#CCOC(=O)C(CCCC)C(=O)OCC#CC
InChIInChI=1S/C15H20O4/c1-4-7-10-13(14(16)18-11-8-5-2)15(17)19-12-9-6-3/h13H,4,7,10-12H2,1-3H3
InChIKeySAXAFINYGRYSPR-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.93
Rot. Bonds7

About bis(but-2-ynyl) 2-butylpropanedioate

bis(but-2-ynyl) 2-butylpropanedioate (PubChem CID 130210013) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is bis(but-2-ynyl) 2-butylpropanedioate.

Molecular Properties

Compound Namebis(but-2-ynyl) 2-butylpropanedioate
PubChem CID130210013
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namebis(but-2-ynyl) 2-butylpropanedioate
SMILESCC#CCOC(=O)C(CCCC)C(=O)OCC#CC
InChIInChI=1S/C15H20O4/c1-4-7-10-13(14(16)18-11-8-5-2)15(17)19-12-9-6-3/h13H,4,7,10-12H2,1-3H3
InChIKeySAXAFINYGRYSPR-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis(but-2-ynyl) 2-butylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-but-2-ynylpropanedioate
CID 79460235
2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid
CID 130220032
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
bis(but-2-ynyl) 2-butan-2-ylpropanedioate
CID 130210137
ethyl 2-carbamoylhexanoate
CID 13444608
bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate
CID 101278845
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
ethane;ethyl 2-acetylhexanoate
CID 90770730
diicosyl 2-icosylpropanedioate
CID 139968248
3-iodoprop-2-ynyl 2-ethylhexanoate
CID 23469258

Frequently Asked Questions

What is the IUPAC name of bis(but-2-ynyl) 2-butylpropanedioate?
The IUPAC name of bis(but-2-ynyl) 2-butylpropanedioate (CID 130210013) is bis(but-2-ynyl) 2-butylpropanedioate.
What is the SMILES notation for bis(but-2-ynyl) 2-butylpropanedioate?
The canonical SMILES for bis(but-2-ynyl) 2-butylpropanedioate is CC#CCOC(=O)C(CCCC)C(=O)OCC#CC.
What is the InChIKey of bis(but-2-ynyl) 2-butylpropanedioate?
The InChIKey is SAXAFINYGRYSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-7-10-13(14(16)18-11-8-5-2)15(17)19-12-9-6-3/h13H,4,7,10-12H2,1-3H3.
What are the key properties of bis(but-2-ynyl) 2-butylpropanedioate?
bis(but-2-ynyl) 2-butylpropanedioate has a molecular weight of 264.32 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-ynyl) 2-butylpropanedioate is sourced from PubChem (CID 130210013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).