1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C17H27F3O4 — CID 91732362

IUPAC1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESC=CCCCCCCCCOC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C17H27F3O4/c1-3-4-5-6-7-8-9-10-13-23-15(21)11-12-16(22)24-14(2)17(18,19)20/h3,14H,1,4-13H2,2H3
InChIKeyMRRJMYLQYGYRBD-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.72
Rot. Bonds13

About 1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732362) has the molecular formula C17H27F3O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732362
Molecular FormulaC17H27F3O4
Molecular Weight352.39 g/mol
Exact Mass352.19
IUPAC Name1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESC=CCCCCCCCCOC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C17H27F3O4/c1-3-4-5-6-7-8-9-10-13-23-15(21)11-12-16(22)24-14(2)17(18,19)20/h3,14H,1,4-13H2,2H3
InChIKeyMRRJMYLQYGYRBD-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.72
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-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732342
1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91709034
1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91697833
1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734867
1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732373
hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
hept-6-enyl hexacosanoate
CID 102118795
hex-5-enyl decanoate
CID 166881880
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622
oct-7-enyl 2-methylpropanoate
CID 87633860

Frequently Asked Questions

What is the IUPAC name of 1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732362) is 1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is C=CCCCCCCCCOC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is MRRJMYLQYGYRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O4/c1-3-4-5-6-7-8-9-10-13-23-15(21)11-12-16(22)24-14(2)17(18,19)20/h3,14H,1,4-13H2,2H3.
What are the key properties of 1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 352.39 g/mol, XLogP of 4.72, 13 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 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).