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

C20H30F4O4 — CID 91700449

IUPAC5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C20H30F4O4/c1-2-7-16(13-12-15-8-4-3-5-9-15)28-18(26)11-6-10-17(25)27-14-20(23,24)19(21)22/h4,8,15-16,19H,2-3,5-7,9-14H2,1H3
InChIKeyIVFVVYBDFIDZTQ-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.45
Rot. Bonds13

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

5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91700449) has the molecular formula C20H30F4O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91700449
Molecular FormulaC20H30F4O4
Molecular Weight410.45 g/mol
Exact Mass410.21
IUPAC Name5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C20H30F4O4/c1-2-7-16(13-12-15-8-4-3-5-9-15)28-18(26)11-6-10-17(25)27-14-20(23,24)19(21)22/h4,8,15-16,19H,2-3,5-7,9-14H2,1H3
InChIKeyIVFVVYBDFIDZTQ-UHFFFAOYSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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 1,1,1-trifluoroprop-2-yl ester
CID 91700448
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
Ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate
CID 141040087
Ethyl 2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate
CID 141040090
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl cyclohex-3-ene-1-carboxylate
CID 175549130
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

Frequently Asked Questions

What is the IUPAC name of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91700449) is 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is CCCC(CCC1C=CCCC1)OC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is IVFVVYBDFIDZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F4O4/c1-2-7-16(13-12-15-8-4-3-5-9-15)28-18(26)11-6-10-17(25)27-14-20(23,24)19(21)22/h4,8,15-16,19H,2-3,5-7,9-14H2,1H3.
What are the key properties of 5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
5-O-(1-cyclohex-2-en-1-ylhexan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 410.45 g/mol, XLogP of 5.45, 13 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-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91700449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).