ditert-butyl (Z)-but-2-enedioate

C12H20O4 — CID 5365124

IUPACditert-butyl (Z)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H,1-6H3/b8-7-
InChIKeyMSVGHYYKWDQHFV-FPLPWBNLSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds2

About ditert-butyl (Z)-but-2-enedioate

ditert-butyl (Z)-but-2-enedioate (PubChem CID 5365124) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ditert-butyl (Z)-but-2-enedioate.

Molecular Properties

Compound Nameditert-butyl (Z)-but-2-enedioate
PubChem CID5365124
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameditert-butyl (Z)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H,1-6H3/b8-7-
InChIKeyMSVGHYYKWDQHFV-FPLPWBNLSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
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 ditert-butyl (Z)-but-2-enedioate?
The IUPAC name of ditert-butyl (Z)-but-2-enedioate (CID 5365124) is ditert-butyl (Z)-but-2-enedioate.
What is the SMILES notation for ditert-butyl (Z)-but-2-enedioate?
The canonical SMILES for ditert-butyl (Z)-but-2-enedioate is CC(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (Z)-but-2-enedioate?
The InChIKey is MSVGHYYKWDQHFV-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H,1-6H3/b8-7-.
What are the key properties of ditert-butyl (Z)-but-2-enedioate?
ditert-butyl (Z)-but-2-enedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (Z)-but-2-enedioate is sourced from PubChem (CID 5365124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).