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

C27H50O4 — CID 91695780

IUPAC4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(C)C
InChIInChI=1S/C27H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-26(28)21-22-27(29)31-25(4)24(2)3/h21-22,24-25H,5-20,23H2,1-4H3/b22-21+
InChIKeyZFDMIYUQICYKLT-QURGRASLSA-N
MW438.69 g/mol
LogP7.93
Rot. Bonds21

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

4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate (PubChem CID 91695780) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
PubChem CID91695780
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(C)C
InChIInChI=1S/C27H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-26(28)21-22-27(29)31-25(4)24(2)3/h21-22,24-25H,5-20,23H2,1-4H3/b22-21+
InChIKeyZFDMIYUQICYKLT-QURGRASLSA-N
XLogP7.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.93
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-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate with MolForge

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Related Compounds

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
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
4-O-(3,3-dimethylbutan-2-yl) 1-O-nonadecyl (E)-but-2-enedioate
CID 91698606
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl (E)-but-2-enedioate
CID 91698680
4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
CID 91698709
4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate
CID 91698704
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate (CID 91695780) is 4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate is CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(C)C.
What is the InChIKey of 4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate?
The InChIKey is ZFDMIYUQICYKLT-QURGRASLSA-N. The full InChI is InChI=1S/C27H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-26(28)21-22-27(29)31-25(4)24(2)3/h21-22,24-25H,5-20,23H2,1-4H3/b22-21+.
What are the key properties of 4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate?
4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate has a molecular weight of 438.69 g/mol, XLogP of 7.93, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate is sourced from PubChem (CID 91695780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).