trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane

C16H29FO — CID 71164680

IUPACtrans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane
SMILESCCOCCC1CC1[C@@H]1CCC(C)[C@H](F)C1CC
InChIInChI=1S/C16H29FO/c1-4-13-14(7-6-11(3)16(13)17)15-10-12(15)8-9-18-5-2/h11-16H,4-10H2,1-3H3/t11?,12?,13?,14-,15?,16+/m1/s1
InChIKeyXEVKDUNTDDRONE-ZNEOZGTASA-N
MW256.40 g/mol
LogP4.46
Rot. Bonds6

About trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane

trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane (PubChem CID 71164680) has the molecular formula C16H29FO and a molecular weight of 256.40 g/mol. Its IUPAC name is trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane.

Molecular Properties

Compound Nametrans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane
PubChem CID71164680
Molecular FormulaC16H29FO
Molecular Weight256.40 g/mol
Exact Mass256.22
IUPAC Nametrans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane
SMILESCCOCCC1CC1[C@@H]1CCC(C)[C@H](F)C1CC
InChIInChI=1S/C16H29FO/c1-4-13-14(7-6-11(3)16(13)17)15-10-12(15)8-9-18-5-2/h11-16H,4-10H2,1-3H3/t11?,12?,13?,14-,15?,16+/m1/s1
InChIKeyXEVKDUNTDDRONE-ZNEOZGTASA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1,1-Difluoro-2-methylpropoxy)methyl]-2,4-dimethylcyclohexane
CID 118288253
2-[2-(17-Fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane
CID 126585944
1-[1-(Fluoromethoxy)heptan-4-yl]-4-methylcyclohexane
CID 130316064
4-(7-Cyclopropyl-1,1,1-trifluoro-3,6-dimethyloctan-2-yl)oxane
CID 156072218
2-[1-Ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
CID 174162171
(2R)-1-(1-ethoxyethyl)-2-methyl-4-(2,2,2-trifluoroethyl)cyclohexane
CID 174250404
3-(2,3-Dimethylbutoxymethyl)-7,7-difluorobicyclo[4.1.0]heptane
CID 178701934
4-Ethyl-1-(methoxymethyl)-2,3,5-trimethylcyclohexane
CID 58609217
10,11,13-Trimethyl-3-oxabicyclo[7.2.2]tridecane
CID 58792654
Potassium 1,2,3,4-tetramethyl-5-(2-methylpropoxymethyl)cyclohexane
CID 59163184
1,2,3,4-Tetramethyl-5-(2-methylpropoxymethyl)cyclohexane
CID 59163185
4-Methyl-2-[2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethoxy]ethyl]-1-propan-2-ylcyclohexane
CID 68975201

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane?
The IUPAC name of trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane (CID 71164680) is trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane.
What is the SMILES notation for trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane?
The canonical SMILES for trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane is CCOCCC1CC1[C@@H]1CCC(C)[C@H](F)C1CC.
What is the InChIKey of trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane?
The InChIKey is XEVKDUNTDDRONE-ZNEOZGTASA-N. The full InChI is InChI=1S/C16H29FO/c1-4-13-14(7-6-11(3)16(13)17)15-10-12(15)8-9-18-5-2/h11-16H,4-10H2,1-3H3/t11?,12?,13?,14-,15?,16+/m1/s1.
What are the key properties of trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane?
trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane has a molecular weight of 256.40 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane is sourced from PubChem (CID 71164680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).