2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane

C20H34F2O — CID 90847376

IUPAC2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane
SMILESC=CC(F)(C1CC2CC1CC2OC(C)(C)C)C(F)(CC)C(C)C
InChIInChI=1S/C20H34F2O/c1-8-19(21,13(3)4)20(22,9-2)16-11-15-10-14(16)12-17(15)23-18(5,6)7/h9,13-17H,2,8,10-12H2,1,3-7H3
InChIKeyZTNZXPBRDXZHPS-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.88
Rot. Bonds6

About 2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane

2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane (PubChem CID 90847376) has the molecular formula C20H34F2O and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane
PubChem CID90847376
Molecular FormulaC20H34F2O
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane
SMILESC=CC(F)(C1CC2CC1CC2OC(C)(C)C)C(F)(CC)C(C)C
InChIInChI=1S/C20H34F2O/c1-8-19(21,13(3)4)20(22,9-2)16-11-15-10-14(16)12-17(15)23-18(5,6)7/h9,13-17H,2,8,10-12H2,1,3-7H3
InChIKeyZTNZXPBRDXZHPS-UHFFFAOYSA-N
XLogP5.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane?
The IUPAC name of 2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane (CID 90847376) is 2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane is C=CC(F)(C1CC2CC1CC2OC(C)(C)C)C(F)(CC)C(C)C.
What is the InChIKey of 2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane?
The InChIKey is ZTNZXPBRDXZHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2O/c1-8-19(21,13(3)4)20(22,9-2)16-11-15-10-14(16)12-17(15)23-18(5,6)7/h9,13-17H,2,8,10-12H2,1,3-7H3.
What are the key properties of 2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane?
2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane has a molecular weight of 328.49 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3,4-difluoro-5-methylhex-1-en-3-yl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane is sourced from PubChem (CID 90847376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).