1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate

C14H24O4 — CID 91722153

IUPAC1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OC(C)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-6-7-10-17-12(15)8-9-13(16)18-11(2)14(3,4)5/h8-9,11H,6-7,10H2,1-5H3/b9-8+
InChIKeyCQZZIOVGONTWTC-CMDGGOBGSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds6

About 1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate

1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate (PubChem CID 91722153) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate
PubChem CID91722153
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OC(C)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-6-7-10-17-12(15)8-9-13(16)18-11(2)14(3,4)5/h8-9,11H,6-7,10H2,1-5H3/b9-8+
InChIKeyCQZZIOVGONTWTC-CMDGGOBGSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate (CID 91722153) is 1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate is CCCCOC(=O)/C=C/C(=O)OC(C)C(C)(C)C.
What is the InChIKey of 1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate?
The InChIKey is CQZZIOVGONTWTC-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-7-10-17-12(15)8-9-13(16)18-11(2)14(3,4)5/h8-9,11H,6-7,10H2,1-5H3/b9-8+.
What are the key properties of 1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate?
1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(3,3-dimethylbutan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 91722153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).