1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate

C26H48O4 — CID 91698671

IUPAC1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)CC(C)C
InChIInChI=1S/C26H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-25(27)19-20-26(28)30-24(4)22-23(2)3/h19-20,23-24H,5-18,21-22H2,1-4H3/b20-19+
InChIKeyRUVKRQMNXXVTBY-FMQUCBEESA-N
MW424.67 g/mol
LogP7.54
Rot. Bonds20

About 1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate

1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate (PubChem CID 91698671) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
PubChem CID91698671
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)CC(C)C
InChIInChI=1S/C26H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-25(27)19-20-26(28)30-24(4)22-23(2)3/h19-20,23-24H,5-18,21-22H2,1-4H3/b20-19+
InChIKeyRUVKRQMNXXVTBY-FMQUCBEESA-N
XLogP7.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.54
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

1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
4-O-hexan-2-yl 1-O-octyl (E)-but-2-enedioate
CID 91734292
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
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-decyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
CID 91695308
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573

Frequently Asked Questions

What is the IUPAC name of 1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate (CID 91698671) is 1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate is CCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)CC(C)C.
What is the InChIKey of 1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate?
The InChIKey is RUVKRQMNXXVTBY-FMQUCBEESA-N. The full InChI is InChI=1S/C26H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-25(27)19-20-26(28)30-24(4)22-23(2)3/h19-20,23-24H,5-18,21-22H2,1-4H3/b20-19+.
What are the key properties of 1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate?
1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate has a molecular weight of 424.67 g/mol, XLogP of 7.54, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 91698671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).