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

C28H52O4 — CID 91698709

IUPAC4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(C)(C)C
InChIInChI=1S/C28H52O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-26(29)22-23-27(30)32-25(2)28(3,4)5/h22-23,25H,6-21,24H2,1-5H3/b23-22+
InChIKeyJQOWQHQKOMWCID-GHVJWSGMSA-N
MW452.72 g/mol
LogP8.33
Rot. Bonds20

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

4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate (PubChem CID 91698709) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
PubChem CID91698709
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(C)(C)C
InChIInChI=1S/C28H52O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-26(29)22-23-27(30)32-25(2)28(3,4)5/h22-23,25H,6-21,24H2,1-5H3/b23-22+
InChIKeyJQOWQHQKOMWCID-GHVJWSGMSA-N
XLogP8.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.33
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'}

Analyze 4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate with MolForge

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Related Compounds

4-O-(3,3-dimethylbutan-2-yl) 1-O-nonadecyl (E)-but-2-enedioate
CID 91698606
4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate
CID 91698704
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl (E)-but-2-enedioate
CID 91698680
4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
CID 91695780
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
CID 91709992
1-O-decyl 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91737504
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate (CID 91698709) is 4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate is CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(C)(C)C.
What is the InChIKey of 4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate?
The InChIKey is JQOWQHQKOMWCID-GHVJWSGMSA-N. The full InChI is InChI=1S/C28H52O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-26(29)22-23-27(30)32-25(2)28(3,4)5/h22-23,25H,6-21,24H2,1-5H3/b23-22+.
What are the key properties of 4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate?
4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate has a molecular weight of 452.72 g/mol, XLogP of 8.33, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate is sourced from PubChem (CID 91698709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).