ditert-butyl (E)-2-methylbut-2-enedioate

C13H22O4 — CID 12721570

IUPACditert-butyl (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-9(11(15)17-13(5,6)7)8-10(14)16-12(2,3)4/h8H,1-7H3/b9-8+
InChIKeyCPFCIZJWRPMIMO-CMDGGOBGSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds2

About ditert-butyl (E)-2-methylbut-2-enedioate

ditert-butyl (E)-2-methylbut-2-enedioate (PubChem CID 12721570) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ditert-butyl (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Nameditert-butyl (E)-2-methylbut-2-enedioate
PubChem CID12721570
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameditert-butyl (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-9(11(15)17-13(5,6)7)8-10(14)16-12(2,3)4/h8H,1-7H3/b9-8+
InChIKeyCPFCIZJWRPMIMO-CMDGGOBGSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
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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Related Compounds

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tert-butyl 2-bromobut-2-enoate
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tert-butyl (Z)-4-oxopent-2-enoate
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1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
tert-butyl prop-2-enoate
CID 158231977
tert-butyl (Z)-3-trimethylsilyloxybut-2-enoate
CID 87603197
tert-butyl (Z)-4-fluoro-3-methylpent-2-enoate
CID 23234210
tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate
CID 18379383
2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 154028323

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (E)-2-methylbut-2-enedioate?
The IUPAC name of ditert-butyl (E)-2-methylbut-2-enedioate (CID 12721570) is ditert-butyl (E)-2-methylbut-2-enedioate.
What is the SMILES notation for ditert-butyl (E)-2-methylbut-2-enedioate?
The canonical SMILES for ditert-butyl (E)-2-methylbut-2-enedioate is C/C(=C\C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (E)-2-methylbut-2-enedioate?
The InChIKey is CPFCIZJWRPMIMO-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(11(15)17-13(5,6)7)8-10(14)16-12(2,3)4/h8H,1-7H3/b9-8+.
What are the key properties of ditert-butyl (E)-2-methylbut-2-enedioate?
ditert-butyl (E)-2-methylbut-2-enedioate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 12721570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).