4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate

C11H18O4 — CID 89022294

IUPAC4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCC(C)(C)C
InChIInChI=1S/C11H18O4/c1-11(2,3)7-8-15-10(13)6-5-9(12)14-4/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyNOSUQAUSJFEJRJ-AATRIKPKSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds4

About 4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate

4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate (PubChem CID 89022294) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
PubChem CID89022294
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCC(C)(C)C
InChIInChI=1S/C11H18O4/c1-11(2,3)7-8-15-10(13)6-5-9(12)14-4/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyNOSUQAUSJFEJRJ-AATRIKPKSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
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

4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
CID 90935029
4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate
CID 90753854
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 160615105
CID 160615105
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
(3-methoxy-3-methylbutyl) but-2-enoate
CID 161484062
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
4-O-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl] 1-O-methyl (E)-but-2-enedioate
CID 90254355
1-O-methyl 4-O-(4-oxohexyl) (E)-but-2-enedioate
CID 153005942
1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate
CID 123859618

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate (CID 89022294) is 4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCC(C)(C)C.
What is the InChIKey of 4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate?
The InChIKey is NOSUQAUSJFEJRJ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H18O4/c1-11(2,3)7-8-15-10(13)6-5-9(12)14-4/h5-6H,7-8H2,1-4H3/b6-5+.
What are the key properties of 4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate?
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 89022294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).