1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C18H22F8O4 — CID 91704263

IUPAC1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCC1
InChIInChI=1S/C18H22F8O4/c1-11-5-2-3-6-12(11)9-29-13(27)7-4-8-14(28)30-10-16(21,22)18(25,26)17(23,24)15(19)20/h15H,2-10H2,1H3
InChIKeyDRQZZPSVBZJCHI-UHFFFAOYSA-N
MW454.35 g/mol
LogP5.30
Rot. Bonds11

About 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91704263) has the molecular formula C18H22F8O4 and a molecular weight of 454.35 g/mol. Its IUPAC name is 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91704263
Molecular FormulaC18H22F8O4
Molecular Weight454.35 g/mol
Exact Mass454.14
IUPAC Name1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCC1
InChIInChI=1S/C18H22F8O4/c1-11-5-2-3-6-12(11)9-29-13(27)7-4-8-14(28)30-10-16(21,22)18(25,26)17(23,24)15(19)20/h15H,2-10H2,1H3
InChIKeyDRQZZPSVBZJCHI-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 55.30
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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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91704263) is 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is CC1=C(COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCC1.
What is the InChIKey of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is DRQZZPSVBZJCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F8O4/c1-11-5-2-3-6-12(11)9-29-13(27)7-4-8-14(28)30-10-16(21,22)18(25,26)17(23,24)15(19)20/h15H,2-10H2,1H3.
What are the key properties of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 454.35 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91704263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).