5-O-dodec-9-ynyl 1-O-propyl pentanedioate

C20H34O4 — CID 91708269

IUPAC5-O-dodec-9-ynyl 1-O-propyl pentanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCCC(=O)OCCC
InChIInChI=1S/C20H34O4/c1-3-5-6-7-8-9-10-11-12-13-18-24-20(22)16-14-15-19(21)23-17-4-2/h3-4,7-18H2,1-2H3
InChIKeyQSAICPKQMDGYFR-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.80
Rot. Bonds14

About 5-O-dodec-9-ynyl 1-O-propyl pentanedioate

5-O-dodec-9-ynyl 1-O-propyl pentanedioate (PubChem CID 91708269) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 5-O-dodec-9-ynyl 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-dodec-9-ynyl 1-O-propyl pentanedioate
PubChem CID91708269
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name5-O-dodec-9-ynyl 1-O-propyl pentanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCCC(=O)OCCC
InChIInChI=1S/C20H34O4/c1-3-5-6-7-8-9-10-11-12-13-18-24-20(22)16-14-15-19(21)23-17-4-2/h3-4,7-18H2,1-2H3
InChIKeyQSAICPKQMDGYFR-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.80
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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Related Compounds

undec-8-ynyl propanoate
CID 132532033
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
propyl 11-cyanoundecanoate
CID 19904855
propyl 12-cyanododecanoate
CID 19904856
propyl undec-10-ynoate
CID 91697638
propyl 3-(3-octoxy-3-oxopropoxy)propanoate
CID 101454234
oct-3-ynyl pentanoate
CID 175496394
non-3-ynyl 8-bromooctanoate
CID 164551867

Frequently Asked Questions

What is the IUPAC name of 5-O-dodec-9-ynyl 1-O-propyl pentanedioate?
The IUPAC name of 5-O-dodec-9-ynyl 1-O-propyl pentanedioate (CID 91708269) is 5-O-dodec-9-ynyl 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-dodec-9-ynyl 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-dodec-9-ynyl 1-O-propyl pentanedioate is CCC#CCCCCCCCCOC(=O)CCCC(=O)OCCC.
What is the InChIKey of 5-O-dodec-9-ynyl 1-O-propyl pentanedioate?
The InChIKey is QSAICPKQMDGYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-5-6-7-8-9-10-11-12-13-18-24-20(22)16-14-15-19(21)23-17-4-2/h3-4,7-18H2,1-2H3.
What are the key properties of 5-O-dodec-9-ynyl 1-O-propyl pentanedioate?
5-O-dodec-9-ynyl 1-O-propyl pentanedioate has a molecular weight of 338.49 g/mol, XLogP of 4.80, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-dodec-9-ynyl 1-O-propyl pentanedioate is sourced from PubChem (CID 91708269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).