1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C21H34F4O4 — CID 91734921

IUPAC1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCCCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C21H34F4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-28-18(26)14-15-19(27)29-17-21(24,25)20(22)23/h11-12,20H,2-10,13-17H2,1H3/b12-11+
InChIKeyAVKPCYQYQDWABM-VAWYXSNFSA-N
MW426.49 g/mol
LogP6.23
Rot. Bonds18

About 1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91734921) has the molecular formula C21H34F4O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91734921
Molecular FormulaC21H34F4O4
Molecular Weight426.49 g/mol
Exact Mass426.24
IUPAC Name1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCCCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C21H34F4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-28-18(26)14-15-19(27)29-17-21(24,25)20(22)23/h11-12,20H,2-10,13-17H2,1H3/b12-11+
InChIKeyAVKPCYQYQDWABM-VAWYXSNFSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 56.23
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

Oleyl alcohol, heptafluorobutyrate
CID 91754008
2,2-Difluoro-3-tetradecenoic acid ethyl ester
CID 89483928
Succinic acid, 2,2,3,3-tetrafluoropropyl non-3-en-1-yl ester
CID 91692388
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl non-3-en-1-yl ester
CID 91692396
Succinic acid, 2,2,3,3-tetrafluoropropyl dec-4-en-1-yl ester
CID 91694503
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl dec-4-en-1-yl ester
CID 91694528
Succinic acid, 2,2,3,3-tetrafluoropropyl cis-hex-3-en-1-yl ester
CID 91697805
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl cis-hex-3-en-1-yl ester
CID 91697806
Succinic acid, 2,2,3,3-tetrafluoropropyl trans-hex-3-en-1-yl ester
CID 91697807
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl trans-hex-3-en-1-yl ester
CID 91697830
cis-3-Nonen-1-ol, heptafluorobutyrate
CID 91712118
Succinic acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91732361

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91734921) is 1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is CCCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is AVKPCYQYQDWABM-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H34F4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-28-18(26)14-15-19(27)29-17-21(24,25)20(22)23/h11-12,20H,2-10,13-17H2,1H3/b12-11+.
What are the key properties of 1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 426.49 g/mol, XLogP of 6.23, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-tetradec-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91734921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).