4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate

C23H34F8O4 — CID 91742248

IUPAC4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate
SMILESCCCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C23H34F8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-34-18(32)14-15-19(33)35-17-21(26,27)23(30,31)22(28,29)20(24)25/h11-12,20H,2-10,13-17H2,1H3/b12-11+
InChIKeyAHOUCQSRVUZQRV-VAWYXSNFSA-N
MW526.51 g/mol
LogP7.50
Rot. Bonds20

About 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate

4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate (PubChem CID 91742248) has the molecular formula C23H34F8O4 and a molecular weight of 526.51 g/mol. Its IUPAC name is 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate
PubChem CID91742248
Molecular FormulaC23H34F8O4
Molecular Weight526.51 g/mol
Exact Mass526.23
IUPAC Name4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate
SMILESCCCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C23H34F8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-34-18(32)14-15-19(33)35-17-21(26,27)23(30,31)22(28,29)20(24)25/h11-12,20H,2-10,13-17H2,1H3/b12-11+
InChIKeyAHOUCQSRVUZQRV-VAWYXSNFSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 57.50
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'}

Analyze 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate with MolForge

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Related Compounds

Oleyl alcohol, heptafluorobutyrate
CID 91754008
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
Succinic acid, 2,2,3,3-tetrafluoropropyl dec-9-en-1-yl ester
CID 91734872
Succinic acid, dodec-2-en-1-yl 2,2,3,3-tetrafluoropropyl ester
CID 91734889
Succinic acid, 2,2,3,3-tetrafluoropropyl tetradec-3-en-1-yl ester
CID 91734921

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate?
The IUPAC name of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate (CID 91742248) is 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate.
What is the SMILES notation for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate?
The canonical SMILES for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate is CCCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate?
The InChIKey is AHOUCQSRVUZQRV-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H34F8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-34-18(32)14-15-19(33)35-17-21(26,27)23(30,31)22(28,29)20(24)25/h11-12,20H,2-10,13-17H2,1H3/b12-11+.
What are the key properties of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate?
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate has a molecular weight of 526.51 g/mol, XLogP of 7.50, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(E)-tetradec-3-enyl] butanedioate is sourced from PubChem (CID 91742248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).