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

C19H31F3O4 — CID 91734365

IUPAC5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate
SMILESCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C19H31F3O4/c1-3-4-5-6-7-8-9-10-11-15-25-17(23)13-12-14-18(24)26-16(2)19(20,21)22/h10-11,16H,3-9,12-15H2,1-2H3/b11-10+
InChIKeyKGIVMRHOPXJLCR-ZHACJKMWSA-N
MW380.45 g/mol
LogP5.50
Rot. Bonds14

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

5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate (PubChem CID 91734365) has the molecular formula C19H31F3O4 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate
PubChem CID91734365
Molecular FormulaC19H31F3O4
Molecular Weight380.45 g/mol
Exact Mass380.22
IUPAC Name5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate
SMILESCCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C19H31F3O4/c1-3-4-5-6-7-8-9-10-11-15-25-17(23)13-12-14-18(24)26-16(2)19(20,21)22/h10-11,16H,3-9,12-15H2,1-2H3/b11-10+
InChIKeyKGIVMRHOPXJLCR-ZHACJKMWSA-N
XLogP5.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate?
The IUPAC name of 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate (CID 91734365) is 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate?
The canonical SMILES for 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate is CCCCCCCC/C=C/COC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate?
The InChIKey is KGIVMRHOPXJLCR-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H31F3O4/c1-3-4-5-6-7-8-9-10-11-15-25-17(23)13-12-14-18(24)26-16(2)19(20,21)22/h10-11,16H,3-9,12-15H2,1-2H3/b11-10+.
What are the key properties of 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate?
5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate has a molecular weight of 380.45 g/mol, XLogP of 5.50, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-[(E)-undec-2-enyl] pentanedioate is sourced from PubChem (CID 91734365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).