1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane

C22H41FO2 — CID 58205836

IUPAC1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane
SMILESCCC1CC(F)(CC)CC(C)(OCOC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C22H41FO2/c1-7-18-12-21(6,14-22(23,8-2)13-18)25-15-24-20-11-17(5)9-10-19(20)16(3)4/h16-20H,7-15H2,1-6H3
InChIKeyQDUFSBREZQEWNH-UHFFFAOYSA-N
MW356.57 g/mol
LogP6.53
Rot. Bonds7

About 1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane

1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane (PubChem CID 58205836) has the molecular formula C22H41FO2 and a molecular weight of 356.57 g/mol. Its IUPAC name is 1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane.

Molecular Properties

Compound Name1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane
PubChem CID58205836
Molecular FormulaC22H41FO2
Molecular Weight356.57 g/mol
Exact Mass356.31
IUPAC Name1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane
SMILESCCC1CC(F)(CC)CC(C)(OCOC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C22H41FO2/c1-7-18-12-21(6,14-22(23,8-2)13-18)25-15-24-20-11-17(5)9-10-19(20)16(3)4/h16-20H,7-15H2,1-6H3
InChIKeyQDUFSBREZQEWNH-UHFFFAOYSA-N
XLogP6.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.57
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Bis-D-menthyl performate
CID 56844037
1-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(1,1,1,3,3,3-hexafluoro-2-propan-2-yloxypropan-2-yl)cyclohexane
CID 20743891
1-Butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 20743893
2-[(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 57806665
1-(Ethoxymethoxy)-3,5-diethyl-3-fluoro-1-methylcyclohexane
CID 58205726
4-Methyl-1-propan-2-yl-2-[(1,1,1-trifluoro-2,4-dimethylhexan-2-yl)oxymethoxy]cyclohexane
CID 58205810
2-[(3,4-Diethyl-3-fluoro-1-methylcyclopentyl)oxymethoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 58205853
2,3-Dimethyl-5-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]bicyclo[2.2.1]heptane
CID 58761434
4-Methyl-1-propan-2-yl-2-[[3,6,6-trifluoro-5-(trifluoromethyl)nonan-5-yl]oxymethoxy]cyclohexane
CID 58761453
4-Methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane
CID 58761463
4-Methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxy]cyclohexane
CID 60034430
3-(1,1-Difluoroethyl)-5-ethyl-2,2,4-trifluoro-1-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-1-(trifluoromethyl)cyclohexane
CID 60034448

Frequently Asked Questions

What is the IUPAC name of 1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane?
The IUPAC name of 1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane (CID 58205836) is 1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane.
What is the SMILES notation for 1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane?
The canonical SMILES for 1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane is CCC1CC(F)(CC)CC(C)(OCOC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of 1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane?
The InChIKey is QDUFSBREZQEWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41FO2/c1-7-18-12-21(6,14-22(23,8-2)13-18)25-15-24-20-11-17(5)9-10-19(20)16(3)4/h16-20H,7-15H2,1-6H3.
What are the key properties of 1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane?
1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane has a molecular weight of 356.57 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyl-1-fluoro-3-methyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]cyclohexane is sourced from PubChem (CID 58205836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).