1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate

C28H44O4 — CID 91715113

IUPAC1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23-31-27(29)21-22-28(30)32-26-20-17-16-19-25(26)24(2)3/h16-17,19-22,24H,4-15,18,23H2,1-3H3/b22-21+
InChIKeyUNVSHDASTHGTON-QURGRASLSA-N
MW444.66 g/mol
LogP7.91
Rot. Bonds18

About 1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate

1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate (PubChem CID 91715113) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
PubChem CID91715113
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23-31-27(29)21-22-28(30)32-26-20-17-16-19-25(26)24(2)3/h16-17,19-22,24H,4-15,18,23H2,1-3H3/b22-21+
InChIKeyUNVSHDASTHGTON-QURGRASLSA-N
XLogP7.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.91
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91715112
1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate
CID 6422970
4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate
CID 91728031
4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91725429
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694989
1-octoxy-2-propan-2-ylbenzene
CID 64765685
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768

Frequently Asked Questions

What is the IUPAC name of 1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate (CID 91715113) is 1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate is CCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1C(C)C.
What is the InChIKey of 1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate?
The InChIKey is UNVSHDASTHGTON-QURGRASLSA-N. The full InChI is InChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23-31-27(29)21-22-28(30)32-26-20-17-16-19-25(26)24(2)3/h16-17,19-22,24H,4-15,18,23H2,1-3H3/b22-21+.
What are the key properties of 1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate?
1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate has a molecular weight of 444.66 g/mol, XLogP of 7.91, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91715113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).