1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate

C28H50O4 — CID 91729349

IUPAC1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C28H50O4/c1-4-5-6-7-8-9-10-13-16-19-24-31-27(29)22-17-14-11-12-15-18-23-28(30)32-25-20-21-26(2)3/h26H,4,7-25H2,1-3H3
InChIKeyMWLRCNRAXYBVNH-UHFFFAOYSA-N
MW450.70 g/mol
LogP7.77
Rot. Bonds21

About 1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate

1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate (PubChem CID 91729349) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate.

Molecular Properties

Compound Name1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate
PubChem CID91729349
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C28H50O4/c1-4-5-6-7-8-9-10-13-16-19-24-31-27(29)22-17-14-11-12-15-18-23-28(30)32-25-20-21-26(2)3/h26H,4,7-25H2,1-3H3
InChIKeyMWLRCNRAXYBVNH-UHFFFAOYSA-N
XLogP7.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 10-O-(4-methylpentyl) decanedioate?
The IUPAC name of 1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate (CID 91729349) is 1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate.
What is the SMILES notation for 1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate?
The canonical SMILES for 1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate is CCC#CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate?
The InChIKey is MWLRCNRAXYBVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-4-5-6-7-8-9-10-13-16-19-24-31-27(29)22-17-14-11-12-15-18-23-28(30)32-25-20-21-26(2)3/h26H,4,7-25H2,1-3H3.
What are the key properties of 1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate?
1-O-dodec-9-ynyl 10-O-(4-methylpentyl) decanedioate has a molecular weight of 450.70 g/mol, XLogP of 7.77, 21 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 10-O-(4-methylpentyl) decanedioate is sourced from PubChem (CID 91729349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).