4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate

C22H38O4 — CID 91692643

IUPAC4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate
SMILESCCC/C=C\COC(=O)CCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C22H38O4/c1-3-5-7-9-10-11-12-13-14-16-20-26-22(24)18-17-21(23)25-19-15-8-6-4-2/h8,14-16H,3-7,9-13,17-20H2,1-2H3/b15-8-,16-14+
InChIKeySAAXGBDPBSVPOH-BAMAIFGVSA-N
MW366.54 g/mol
LogP5.91
Rot. Bonds17

About 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate

4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate (PubChem CID 91692643) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate.

Molecular Properties

Compound Name4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate
PubChem CID91692643
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate
SMILESCCC/C=C\COC(=O)CCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C22H38O4/c1-3-5-7-9-10-11-12-13-14-16-20-26-22(24)18-17-21(23)25-19-15-8-6-4-2/h8,14-16H,3-7,9-13,17-20H2,1-2H3/b15-8-,16-14+
InChIKeySAAXGBDPBSVPOH-BAMAIFGVSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate?
The IUPAC name of 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate (CID 91692643) is 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate.
What is the SMILES notation for 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate?
The canonical SMILES for 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate is CCC/C=C\COC(=O)CCC(=O)OC/C=C/CCCCCCCCC.
What is the InChIKey of 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate?
The InChIKey is SAAXGBDPBSVPOH-BAMAIFGVSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-5-7-9-10-11-12-13-14-16-20-26-22(24)18-17-21(23)25-19-15-8-6-4-2/h8,14-16H,3-7,9-13,17-20H2,1-2H3/b15-8-,16-14+.
What are the key properties of 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate?
4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate has a molecular weight of 366.54 g/mol, XLogP of 5.91, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-dodec-2-enyl] 1-O-[(Z)-hex-2-enyl] butanedioate is sourced from PubChem (CID 91692643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).