1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate

C27H48O4 — CID 91697881

IUPAC1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate
SMILESCC/C=C/CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-25-31-27(29)23-22-26(28)30-24-20-8-6-4-2/h6,8,22-23H,3-5,7,9-21,24-25H2,1-2H3/b8-6+,23-22+
InChIKeyWUNDBFSYURGPIV-FHKQEHFBSA-N
MW436.68 g/mol
LogP7.86
Rot. Bonds22

About 1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate

1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate (PubChem CID 91697881) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is 1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate
PubChem CID91697881
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate
SMILESCC/C=C/CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-25-31-27(29)23-22-26(28)30-24-20-8-6-4-2/h6,8,22-23H,3-5,7,9-21,24-25H2,1-2H3/b8-6+,23-22+
InChIKeyWUNDBFSYURGPIV-FHKQEHFBSA-N
XLogP7.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate
CID 91697820
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
dihexyl (Z)-but-2-enedioate
CID 5271573
diundecyl (Z)-but-2-enedioate
CID 5354455
bis(dodec-7-enyl) (Z)-but-2-enedioate
CID 175499448
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of 1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate (CID 91697881) is 1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate is CC/C=C/CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate?
The InChIKey is WUNDBFSYURGPIV-FHKQEHFBSA-N. The full InChI is InChI=1S/C27H48O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-25-31-27(29)23-22-26(28)30-24-20-8-6-4-2/h6,8,22-23H,3-5,7,9-21,24-25H2,1-2H3/b8-6+,23-22+.
What are the key properties of 1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate?
1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate has a molecular weight of 436.68 g/mol, XLogP of 7.86, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate is sourced from PubChem (CID 91697881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).