4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate

C16H28O4 — CID 91732478

IUPAC4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate
SMILESCCCCCCCOC(=O)/C=C/C(=O)OCC(C)(C)C
InChIInChI=1S/C16H28O4/c1-5-6-7-8-9-12-19-14(17)10-11-15(18)20-13-16(2,3)4/h10-11H,5-9,12-13H2,1-4H3/b11-10+
InChIKeyOPUOPSBDFAIYLH-ZHACJKMWSA-N
MW284.40 g/mol
LogP3.65
Rot. Bonds9

About 4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate

4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate (PubChem CID 91732478) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate
PubChem CID91732478
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate
SMILESCCCCCCCOC(=O)/C=C/C(=O)OCC(C)(C)C
InChIInChI=1S/C16H28O4/c1-5-6-7-8-9-12-19-14(17)10-11-15(18)20-13-16(2,3)4/h10-11H,5-9,12-13H2,1-4H3/b11-10+
InChIKeyOPUOPSBDFAIYLH-ZHACJKMWSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.65
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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Related Compounds

4-O-(2,2-dimethylpropyl) 1-O-undecyl (E)-but-2-enedioate
CID 91695931
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate (CID 91732478) is 4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate is CCCCCCCOC(=O)/C=C/C(=O)OCC(C)(C)C.
What is the InChIKey of 4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate?
The InChIKey is OPUOPSBDFAIYLH-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-6-7-8-9-12-19-14(17)10-11-15(18)20-13-16(2,3)4/h10-11H,5-9,12-13H2,1-4H3/b11-10+.
What are the key properties of 4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate?
4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate has a molecular weight of 284.40 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-dimethylpropyl) 1-O-heptyl (E)-but-2-enedioate is sourced from PubChem (CID 91732478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).