1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C18H29F3O4 — CID 91694513

IUPAC1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCCC/C=C/CCCOC(=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/h7-8,15H,3-6,9-14H2,1-2H3/b8-7+
InChIKeyYDRRFJJNGNOOHF-BQYQJAHWSA-N
MW366.42 g/mol
LogP5.11
Rot. Bonds13

About 1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91694513) has the molecular formula C18H29F3O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91694513
Molecular FormulaC18H29F3O4
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCCC/C=C/CCCOC(=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/h7-8,15H,3-6,9-14H2,1-2H3/b8-7+
InChIKeyYDRRFJJNGNOOHF-BQYQJAHWSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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'}

Analyze 1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91694513) is 1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CCCCC/C=C/CCCOC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is YDRRFJJNGNOOHF-BQYQJAHWSA-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/h7-8,15H,3-6,9-14H2,1-2H3/b8-7+.
What are the key properties of 1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 366.42 g/mol, XLogP of 5.11, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dec-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91694513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).