1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate

C22H36O4 — CID 91695109

IUPAC1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-18-25-21(23)15-14-16-22(24)26-19-17-20(2)3/h17H,4,7-16,18-19H2,1-3H3
InChIKeyONLPKYXJRHTIOZ-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.35
Rot. Bonds14

About 1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate

1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91695109) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91695109
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-18-25-21(23)15-14-16-22(24)26-19-17-20(2)3/h17H,4,7-16,18-19H2,1-3H3
InChIKeyONLPKYXJRHTIOZ-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.35
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate (CID 91695109) is 1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate is CCC#CCCCCCCCCOC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is ONLPKYXJRHTIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-18-25-21(23)15-14-16-22(24)26-19-17-20(2)3/h17H,4,7-16,18-19H2,1-3H3.
What are the key properties of 1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate?
1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 364.53 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodec-9-ynyl 5-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91695109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).