ditert-butyl but-2-ynedioate

C12H18O4 — CID 545317

IUPACditert-butyl but-2-ynedioate
SMILESCC(C)(C)OC(=O)C#CC(=O)OC(C)(C)C
InChIInChI=1S/C12H18O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h1-6H3
InChIKeyFBCRUXRGQFLOMC-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds

About ditert-butyl but-2-ynedioate

ditert-butyl but-2-ynedioate (PubChem CID 545317) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ditert-butyl but-2-ynedioate.

Molecular Properties

Compound Nameditert-butyl but-2-ynedioate
PubChem CID545317
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameditert-butyl but-2-ynedioate
SMILESCC(C)(C)OC(=O)C#CC(=O)OC(C)(C)C
InChIInChI=1S/C12H18O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h1-6H3
InChIKeyFBCRUXRGQFLOMC-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4,4-dimethylpent-2-ynoate
CID 12840210
ditert-butyl 4-amino-4-methylpent-2-ynedioate
CID 91256516
tert-butyl 8-hydroxy-4-oxooct-2-ynoate
CID 102411611
tert-butyl 4-cyclopropyl-4-methylpent-2-ynoate
CID 165462615
tert-butyl 3-(4-fluorophenyl)prop-2-ynoate
CID 165458920
tert-butyl 3-di(propan-2-yloxy)phosphorylprop-2-ynoate
CID 134859473
tert-butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 102407718
tert-butyl 3-(2-methylphenyl)prop-2-ynoate
CID 102407719
tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate
CID 165467310
tert-butyl 3-pyrrolidin-2-ylprop-2-ynoate
CID 165462524
tert-butyl 4-amino-4-cyclobutylbut-2-ynoate
CID 165466552
tert-butyl acetate
CID 159704758

Frequently Asked Questions

What is the IUPAC name of ditert-butyl but-2-ynedioate?
The IUPAC name of ditert-butyl but-2-ynedioate (CID 545317) is ditert-butyl but-2-ynedioate.
What is the SMILES notation for ditert-butyl but-2-ynedioate?
The canonical SMILES for ditert-butyl but-2-ynedioate is CC(C)(C)OC(=O)C#CC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl but-2-ynedioate?
The InChIKey is FBCRUXRGQFLOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h1-6H3.
What are the key properties of ditert-butyl but-2-ynedioate?
ditert-butyl but-2-ynedioate has a molecular weight of 226.27 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl but-2-ynedioate is sourced from PubChem (CID 545317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).