1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C18H29F3O4 — CID 91734315

IUPAC1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESC=CCCCCCCCCOC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C18H29F3O4/c1-3-4-5-6-7-8-9-10-14-24-16(22)12-11-13-17(23)25-15(2)18(19,20)21/h3,15H,1,4-14H2,2H3
InChIKeyCKHSRUUQLGOMAR-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.11
Rot. Bonds14

About 1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734315) has the molecular formula C18H29F3O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734315
Molecular FormulaC18H29F3O4
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESC=CCCCCCCCCOC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C18H29F3O4/c1-3-4-5-6-7-8-9-10-14-24-16(22)12-11-13-17(23)25-15(2)18(19,20)21/h3,15H,1,4-14H2,2H3
InChIKeyCKHSRUUQLGOMAR-UHFFFAOYSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.11
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

Succinic acid, 1,1,1-trifluoroprop-2-yl dec-9-en-1-yl ester
CID 91732362
Glutaric acid, 1,1,1-trifluoroprop-2-yl undec-2-enyl ester
CID 91734365
Glutaric acid, oct-1-en-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736588
Glutaric acid, oct-1-en-3-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742888
Glutaric acid, didec-9-enyl ester
CID 53680596
Glutaric acid, 1,1,1-trifluoroprop-2-yl dec-4-enyl ester
CID 91694513
Glutaric acid, hex-5-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734251
Glutaric acid, hepta-1,6-dien-4-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734355
Glutaric acid, 2,2,3,3-tetrafluoropropyl dec-9-enyl ester
CID 91736500
Glutaric acid, 2,2,3,3-tetrafluoropropyl pent-4-en-2-yl ester
CID 91736584
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl dec-9-enyl ester
CID 91742815
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl pent-4-en-2-yl ester
CID 91742885

Frequently Asked Questions

What is the IUPAC name of 1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734315) is 1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is C=CCCCCCCCCOC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is CKHSRUUQLGOMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O4/c1-3-4-5-6-7-8-9-10-14-24-16(22)12-11-13-17(23)25-15(2)18(19,20)21/h3,15H,1,4-14H2,2H3.
What are the key properties of 1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 366.42 g/mol, XLogP of 5.11, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dec-9-enyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).