5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate

C29H50O4 — CID 91705636

IUPAC5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C29H50O4/c1-3-5-7-9-11-13-15-17-19-21-26-32-28(30)24-23-25-29(31)33-27-22-20-18-16-14-12-10-8-6-4-2/h19,21H,3-5,7,9-18,20,22-27H2,1-2H3/b21-19+
InChIKeyPKHJGQNDYYCXQW-XUTLUUPISA-N
MW462.72 g/mol
LogP8.08
Rot. Bonds22

About 5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate

5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate (PubChem CID 91705636) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is 5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate.

Molecular Properties

Compound Name5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate
PubChem CID91705636
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C29H50O4/c1-3-5-7-9-11-13-15-17-19-21-26-32-28(30)24-23-25-29(31)33-27-22-20-18-16-14-12-10-8-6-4-2/h19,21H,3-5,7,9-18,20,22-27H2,1-2H3/b21-19+
InChIKeyPKHJGQNDYYCXQW-XUTLUUPISA-N
XLogP8.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.08
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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Related Compounds

(2E,4E,9Z)-octadecatriene-6-yne-1,18-diyl diacetate
CID 44613548
(14E)-16-pentyl-1-oxacyclohexadec-14-en-12-yn-2-one
CID 13724059
18-Acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate
CID 75082541
Glutaric acid, dodec-2-en-1-yl 2-fluoroethyl ester
CID 91723683
Glutaric acid, 3-methylbut-2-en-1-yl dodec-9-yn-1-yl ester
CID 91695109
Undec-10-ynoic acid, undec-2-en-1-yl ester
CID 91697622
Glutaric acid, cis-hex-3-enyl octyl ester
CID 91697939
Glutaric acid, cis-hex-3-enyl nonyl ester
CID 91697940
Glutaric acid, octyl trans-hex-3-enyl ester
CID 91697946
Glutaric acid, nonyl trans-hex-3-enyl ester
CID 91697947
Glutaric acid, decyl trans-hex-3-enyl ester
CID 91697948
Glutaric acid, trans-hex-3-enyl undecyl ester
CID 91697949

Frequently Asked Questions

What is the IUPAC name of 5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate?
The IUPAC name of 5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate (CID 91705636) is 5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate.
What is the SMILES notation for 5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate?
The canonical SMILES for 5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate is CCC#CCCCCCCCCOC(=O)CCCC(=O)OC/C=C/CCCCCCCCC.
What is the InChIKey of 5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate?
The InChIKey is PKHJGQNDYYCXQW-XUTLUUPISA-N. The full InChI is InChI=1S/C29H50O4/c1-3-5-7-9-11-13-15-17-19-21-26-32-28(30)24-23-25-29(31)33-27-22-20-18-16-14-12-10-8-6-4-2/h19,21H,3-5,7,9-18,20,22-27H2,1-2H3/b21-19+.
What are the key properties of 5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate?
5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate has a molecular weight of 462.72 g/mol, XLogP of 8.08, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(E)-dodec-2-enyl] 1-O-dodec-9-ynyl pentanedioate is sourced from PubChem (CID 91705636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).