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

C15H20F4O4 — CID 91704237

IUPAC1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCC1=C(COC(=O)CCC(=O)OCC(F)(F)C(F)F)CCCC1
InChIInChI=1S/C15H20F4O4/c1-10-4-2-3-5-11(10)8-22-12(20)6-7-13(21)23-9-15(18,19)14(16)17/h14H,2-9H2,1H3
InChIKeyLFVLQVAIKNHAJA-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.64
Rot. Bonds8

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

1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91704237) has the molecular formula C15H20F4O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91704237
Molecular FormulaC15H20F4O4
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCC1=C(COC(=O)CCC(=O)OCC(F)(F)C(F)F)CCCC1
InChIInChI=1S/C15H20F4O4/c1-10-4-2-3-5-11(10)8-22-12(20)6-7-13(21)23-9-15(18,19)14(16)17/h14H,2-9H2,1H3
InChIKeyLFVLQVAIKNHAJA-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.64
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-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91704237) is 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is CC1=C(COC(=O)CCC(=O)OCC(F)(F)C(F)F)CCCC1.
What is the InChIKey of 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is LFVLQVAIKNHAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4O4/c1-10-4-2-3-5-11(10)8-22-12(20)6-7-13(21)23-9-15(18,19)14(16)17/h14H,2-9H2,1H3.
What are the key properties of 1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-[(2-methylcyclohexen-1-yl)methyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 340.31 g/mol, XLogP of 3.64, 8 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-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91704237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).