5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C20H31F3O4 — CID 91700448

IUPAC5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C20H31F3O4/c1-3-8-17(14-13-16-9-5-4-6-10-16)27-19(25)12-7-11-18(24)26-15(2)20(21,22)23/h5,9,15-17H,3-4,6-8,10-14H2,1-2H3
InChIKeyVILHNBUYVUTLEO-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.50
Rot. Bonds11

About 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91700448) has the molecular formula C20H31F3O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91700448
Molecular FormulaC20H31F3O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Name5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C20H31F3O4/c1-3-8-17(14-13-16-9-5-4-6-10-16)27-19(25)12-7-11-18(24)26-15(2)20(21,22)23/h5,9,15-17H,3-4,6-8,10-14H2,1-2H3
InChIKeyVILHNBUYVUTLEO-UHFFFAOYSA-N
XLogP5.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Glutaric acid, (cyclohex-3-enyl)methyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91700440
Glutaric acid, (cyclohex-3-enyl)methyl 1,1,1-trifluoroprop-2-yl ester
CID 91700438
Glutaric acid, (cyclohex-3-enyl)methyl 2,2,3,3-tetrafluoropropyl ester
CID 91700439
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91700449
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91700450
[5-Methyl-1-(1,2,2,3,3,4,4,5-octafluorocyclopentyl)hexan-3-yl] 1-(trifluoromethyl)cyclohex-3-ene-1-carboxylate
CID 89159780
Glutaric acid, hex-4-en-1-yl cyclohexylmethyl ester
CID 91697782
Glutaric acid, di(1-(cyclohex-2-enyl)hex-3-yl) ester
CID 91700453
Glutaric acid, (cyclohex-3-enyl)methyl 3-methylbut-2-yl ester
CID 91700472
Glutaric acid, (cyclohex-3-enyl)methyl hept-2-yl ester
CID 91700473
Glutaric acid, (cyclohex-3-enyl)methyl dec-2-yl ester
CID 91700474
Glutaric acid, 1-(cyclohex-2-enyl)hex-3-yl 2-ethylhexyl ester
CID 91700482

Frequently Asked Questions

What is the IUPAC name of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91700448) is 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is VILHNBUYVUTLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3O4/c1-3-8-17(14-13-16-9-5-4-6-10-16)27-19(25)12-7-11-18(24)26-15(2)20(21,22)23/h5,9,15-17H,3-4,6-8,10-14H2,1-2H3.
What are the key properties of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 392.46 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91700448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).