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

C17H20F8O4 — CID 91704238

IUPAC1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCC1=C(COC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCC1
InChIInChI=1S/C17H20F8O4/c1-10-4-2-3-5-11(10)8-28-12(26)6-7-13(27)29-9-15(20,21)17(24,25)16(22,23)14(18)19/h14H,2-9H2,1H3
InChIKeyBSQNMOOABHSGLJ-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.91
Rot. Bonds10

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

1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91704238) has the molecular formula C17H20F8O4 and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91704238
Molecular FormulaC17H20F8O4
Molecular Weight440.33 g/mol
Exact Mass440.12
IUPAC Name1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCC1=C(COC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCC1
InChIInChI=1S/C17H20F8O4/c1-10-4-2-3-5-11(10)8-28-12(26)6-7-13(27)29-9-15(20,21)17(24,25)16(22,23)14(18)19/h14H,2-9H2,1H3
InChIKeyBSQNMOOABHSGLJ-UHFFFAOYSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.91
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] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91704238) is 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is CC1=C(COC(=O)CCC(=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] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is BSQNMOOABHSGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F8O4/c1-10-4-2-3-5-11(10)8-28-12(26)6-7-13(27)29-9-15(20,21)17(24,25)16(22,23)14(18)19/h14H,2-9H2,1H3.
What are the key properties of 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 440.33 g/mol, XLogP of 4.91, 10 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] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91704238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).