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

C16H22F4O4 — CID 91704241

IUPAC1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OCC(F)(F)C(F)F)CCCC1
InChIInChI=1S/C16H22F4O4/c1-11-5-2-3-6-12(11)9-23-13(21)7-4-8-14(22)24-10-16(19,20)15(17)18/h15H,2-10H2,1H3
InChIKeyNGSVOBXUWVVTJX-UHFFFAOYSA-N
MW354.34 g/mol
LogP4.03
Rot. Bonds9

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

1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91704241) has the molecular formula C16H22F4O4 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91704241
Molecular FormulaC16H22F4O4
Molecular Weight354.34 g/mol
Exact Mass354.15
IUPAC Name1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OCC(F)(F)C(F)F)CCCC1
InChIInChI=1S/C16H22F4O4/c1-11-5-2-3-6-12(11)9-23-13(21)7-4-8-14(22)24-10-16(19,20)15(17)18/h15H,2-10H2,1H3
InChIKeyNGSVOBXUWVVTJX-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 54.03
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-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91704241) is 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is CC1=C(COC(=O)CCCC(=O)OCC(F)(F)C(F)F)CCCC1.
What is the InChIKey of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is NGSVOBXUWVVTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4O4/c1-11-5-2-3-6-12(11)9-23-13(21)7-4-8-14(22)24-10-16(19,20)15(17)18/h15H,2-10H2,1H3.
What are the key properties of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 354.34 g/mol, XLogP of 4.03, 9 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-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91704241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).