5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate

C21H36O4 — CID 91705686

IUPAC5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-18-24-20(22)16-15-17-21(23)25-19(3)5-2/h5,13-14,19H,2,4,6-12,15-18H2,1,3H3/b14-13+
InChIKeyVWHMBRMQYHRSRX-BUHFOSPRSA-N
MW352.52 g/mol
LogP5.51
Rot. Bonds16

About 5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate

5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate (PubChem CID 91705686) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate
PubChem CID91705686
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-18-24-20(22)16-15-17-21(23)25-19(3)5-2/h5,13-14,19H,2,4,6-12,15-18H2,1,3H3/b14-13+
InChIKeyVWHMBRMQYHRSRX-BUHFOSPRSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.51
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'}

Analyze 5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate with MolForge

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Related Compounds

methyl (5Z,8Z,11Z,13E,15S)-15-acetyloxyicosa-5,8,11,13-tetraenoate
CID 13723988
(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, hex-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734303
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, 1,1,1-trifluoroprop-2-yl oct-3-en-2-yl ester
CID 91734371
Glutaric acid, 2,2,3,3-tetrafluoropropyl oct-3-en-2-yl ester
CID 91736561
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-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate?
The IUPAC name of 5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate (CID 91705686) is 5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate?
The canonical SMILES for 5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate is C=CC(C)OC(=O)CCCC(=O)OC/C=C/CCCCCCCCC.
What is the InChIKey of 5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate?
The InChIKey is VWHMBRMQYHRSRX-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-6-7-8-9-10-11-12-13-14-18-24-20(22)16-15-17-21(23)25-19(3)5-2/h5,13-14,19H,2,4,6-12,15-18H2,1,3H3/b14-13+.
What are the key properties of 5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate?
5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate has a molecular weight of 352.52 g/mol, XLogP of 5.51, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-but-3-en-2-yl 1-O-[(E)-dodec-2-enyl] pentanedioate is sourced from PubChem (CID 91705686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).