dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate

C12H20O4 — CID 88549077

IUPACdimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate
SMILESCOC(=O)/C(C)=C(/CC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H20O4/c1-8(10(13)15-5)9(11(14)16-6)7-12(2,3)4/h7H2,1-6H3/b9-8-
InChIKeyCDNPQQWBEMEWOZ-HJWRWDBZSA-N
MW228.29 g/mol
LogP2.09
Rot. Bonds3

About dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate

dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate (PubChem CID 88549077) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate
PubChem CID88549077
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namedimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate
SMILESCOC(=O)/C(C)=C(/CC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H20O4/c1-8(10(13)15-5)9(11(14)16-6)7-12(2,3)4/h7H2,1-6H3/b9-8-
InChIKeyCDNPQQWBEMEWOZ-HJWRWDBZSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.09
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 dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate (CID 88549077) is dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate is COC(=O)/C(C)=C(/CC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate?
The InChIKey is CDNPQQWBEMEWOZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(10(13)15-5)9(11(14)16-6)7-12(2,3)4/h7H2,1-6H3/b9-8-.
What are the key properties of dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate?
dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate has a molecular weight of 228.29 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2,2-dimethylpropyl)-3-methylbut-2-enedioate is sourced from PubChem (CID 88549077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).