1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate

C20H31F5O4 — CID 91738427

IUPAC1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H31F5O4/c1-2-3-4-5-6-7-8-9-10-11-15-28-17(26)13-12-14-18(27)29-16-19(21,22)20(23,24)25/h10-11H,2-9,12-16H2,1H3/b11-10+
InChIKeyAXSRVOSRPCUWFW-ZHACJKMWSA-N
MW430.45 g/mol
LogP6.14
Rot. Bonds16

About 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate

1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate (PubChem CID 91738427) has the molecular formula C20H31F5O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
PubChem CID91738427
Molecular FormulaC20H31F5O4
Molecular Weight430.45 g/mol
Exact Mass430.21
IUPAC Name1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H31F5O4/c1-2-3-4-5-6-7-8-9-10-11-15-28-17(26)13-12-14-18(27)29-16-19(21,22)20(23,24)25/h10-11H,2-9,12-16H2,1H3/b11-10+
InChIKeyAXSRVOSRPCUWFW-ZHACJKMWSA-N
XLogP6.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 56.14
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
[(E)-dec-2-enyl] butanoate
CID 91749795
1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate
CID 91715869
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547
[(Z)-non-2-enyl] octanoate;octanoic acid
CID 175155639
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
4-octadec-2-enoxy-4-oxobutanoic acid
CID 54223186
[(Z)-non-2-enyl] 5-methoxypentanoate
CID 153434938

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate (CID 91738427) is 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The InChIKey is AXSRVOSRPCUWFW-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H31F5O4/c1-2-3-4-5-6-7-8-9-10-11-15-28-17(26)13-12-14-18(27)29-16-19(21,22)20(23,24)25/h10-11H,2-9,12-16H2,1H3/b11-10+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate has a molecular weight of 430.45 g/mol, XLogP of 6.14, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate is sourced from PubChem (CID 91738427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).