[5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate

C19H32F2O4 — CID 20615265

IUPAC[5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate
SMILESCCCCCC1CCC(CCC2COC(OC(=O)C(F)F)OC2)CC1
InChIInChI=1S/C19H32F2O4/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-23-19(24-13-16)25-18(22)17(20)21/h14-17,19H,2-13H2,1H3
InChIKeyXIQBVXJBJQSKJG-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.91
Rot. Bonds9

About [5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate

[5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate (PubChem CID 20615265) has the molecular formula C19H32F2O4 and a molecular weight of 362.46 g/mol. Its IUPAC name is [5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate
PubChem CID20615265
Molecular FormulaC19H32F2O4
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name[5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate
SMILESCCCCCC1CCC(CCC2COC(OC(=O)C(F)F)OC2)CC1
InChIInChI=1S/C19H32F2O4/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-23-19(24-13-16)25-18(22)17(20)21/h14-17,19H,2-13H2,1H3
InChIKeyXIQBVXJBJQSKJG-UHFFFAOYSA-N
XLogP4.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate
CID 20615281
diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate
CID 22378551
2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20599451
hexane;pentylcyclopropane
CID 159592467
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
(4-dodecylcyclohexyl) 2-chlorobutanoate
CID 155660051
1-ethyl-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexane
CID 14227509
(4-dodecylcyclohexyl) 2-bromopentanoate
CID 155660035
4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
CID 56622965
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate?
The IUPAC name of [5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate (CID 20615265) is [5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate.
What is the SMILES notation for [5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate?
The canonical SMILES for [5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate is CCCCCC1CCC(CCC2COC(OC(=O)C(F)F)OC2)CC1.
What is the InChIKey of [5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate?
The InChIKey is XIQBVXJBJQSKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2O4/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-23-19(24-13-16)25-18(22)17(20)21/h14-17,19H,2-13H2,1H3.
What are the key properties of [5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate?
[5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate has a molecular weight of 362.46 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate is sourced from PubChem (CID 20615265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).