4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane

C47H92F4 — CID 162083672

IUPAC4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane
SMILESCC(C)/C=C/CCCC(C)C.CC(C)CCCC(F)(F)CC(C)C.CC(C)CCCC1(CC(C)C)CC1.CC(C)CCCC1C(C(C)C)C1(F)F
InChIInChI=1S/C13H26.C12H22F2.C11H22F2.C11H22/c1-11(2)6-5-7-13(8-9-13)10-12(3)4;1-8(2)6-5-7-10-11(9(3)4)12(10,13)14;1-9(2)6-5-7-11(12,13)8-10(3)4;1-10(2)8-6-5-7-9-11(3)4/h11-12H,5-10H2,1-4H3;8-11H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3;6,8,10-11H,5,7,9H2,1-4H3/b;;;8-6+
InChIKeyZCRCZZDLMMKECT-ZAHXPTLMSA-N
MW733.25 g/mol
LogP17.51
Rot. Bonds22

About 4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane

4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane (PubChem CID 162083672) has the molecular formula C47H92F4 and a molecular weight of 733.25 g/mol. Its IUPAC name is 4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane.

Molecular Properties

Compound Name4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane
PubChem CID162083672
Molecular FormulaC47H92F4
Molecular Weight733.25 g/mol
Exact Mass732.71
IUPAC Name4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane
SMILESCC(C)/C=C/CCCC(C)C.CC(C)CCCC(F)(F)CC(C)C.CC(C)CCCC1(CC(C)C)CC1.CC(C)CCCC1C(C(C)C)C1(F)F
InChIInChI=1S/C13H26.C12H22F2.C11H22F2.C11H22/c1-11(2)6-5-7-13(8-9-13)10-12(3)4;1-8(2)6-5-7-10-11(9(3)4)12(10,13)14;1-9(2)6-5-7-11(12,13)8-10(3)4;1-10(2)8-6-5-7-9-11(3)4/h11-12H,5-10H2,1-4H3;8-11H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3;6,8,10-11H,5,7,9H2,1-4H3/b;;;8-6+
InChIKeyZCRCZZDLMMKECT-ZAHXPTLMSA-N
XLogP17.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.25
LogP ≤ 517.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane?
The IUPAC name of 4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane (CID 162083672) is 4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane.
What is the SMILES notation for 4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane?
The canonical SMILES for 4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane is CC(C)/C=C/CCCC(C)C.CC(C)CCCC(F)(F)CC(C)C.CC(C)CCCC1(CC(C)C)CC1.CC(C)CCCC1C(C(C)C)C1(F)F.
What is the InChIKey of 4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane?
The InChIKey is ZCRCZZDLMMKECT-ZAHXPTLMSA-N. The full InChI is InChI=1S/C13H26.C12H22F2.C11H22F2.C11H22/c1-11(2)6-5-7-13(8-9-13)10-12(3)4;1-8(2)6-5-7-10-11(9(3)4)12(10,13)14;1-9(2)6-5-7-11(12,13)8-10(3)4;1-10(2)8-6-5-7-9-11(3)4/h11-12H,5-10H2,1-4H3;8-11H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3;6,8,10-11H,5,7,9H2,1-4H3/b;;;8-6+.
What are the key properties of 4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane?
4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane has a molecular weight of 733.25 g/mol, XLogP of 17.51, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2,8-dimethylnonane;1,1-difluoro-2-(4-methylpentyl)-3-propan-2-ylcyclopropane;(E)-2,8-dimethylnon-3-ene;1-(4-methylpentyl)-1-(2-methylpropyl)cyclopropane is sourced from PubChem (CID 162083672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).