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

C31H58O4 — CID 91705829

IUPAC5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C31H58O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-35-31(33)27-25-26-30(32)34-28-23-21-19-17-14-12-10-8-6-4-2/h21,23H,3-20,22,24-29H2,1-2H3/b23-21+
InChIKeyBKYYSGYUUSBOQA-XTQSDGFTSA-N
MW494.80 g/mol
LogP9.64
Rot. Bonds27

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

5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate (PubChem CID 91705829) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is 5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate.

Molecular Properties

Compound Name5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate
PubChem CID91705829
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Name5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C31H58O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-35-31(33)27-25-26-30(32)34-28-23-21-19-17-14-12-10-8-6-4-2/h21,23H,3-20,22,24-29H2,1-2H3/b23-21+
InChIKeyBKYYSGYUUSBOQA-XTQSDGFTSA-N
XLogP9.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.64
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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Related Compounds

2-Hexenyl octanoate, (E)-
CID 5365136
Geranyl oleate
CID 91694967
Geranyl linoleate
CID 91694960
(Z)-(E)-3,7-dimethylocta-2,6-dien-1-yl hexadec-9-enoate
CID 91694966
(10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one
CID 23655276
Glutaric acid, di(geranyl) ester
CID 22743984
Glutaric acid, dodec-2-en-1-yl 2-fluoroethyl ester
CID 91723683
Glutaric acid, 1,1,1-trifluoroprop-2-yl undec-2-enyl ester
CID 91734365
Glutaric acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734368
Glutaric acid, 2,2,3,3-tetrafluoropropyl undec-2-enyl ester
CID 91736582
Glutaric acid, dodec-2-en-1-yl 2,2,3,3,3-pentafluoropropyl ester
CID 91738427
Glutaric acid, dodec-2-en-1-yl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91740600

Frequently Asked Questions

What is the IUPAC name of 5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate?
The IUPAC name of 5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate (CID 91705829) is 5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate.
What is the SMILES notation for 5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate?
The canonical SMILES for 5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of 5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate?
The InChIKey is BKYYSGYUUSBOQA-XTQSDGFTSA-N. The full InChI is InChI=1S/C31H58O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-35-31(33)27-25-26-30(32)34-28-23-21-19-17-14-12-10-8-6-4-2/h21,23H,3-20,22,24-29H2,1-2H3/b23-21+.
What are the key properties of 5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate?
5-O-[(E)-dodec-2-enyl] 1-O-tetradecyl pentanedioate has a molecular weight of 494.80 g/mol, XLogP of 9.64, 27 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-tetradecyl pentanedioate is sourced from PubChem (CID 91705829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).