2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate

C20H32F2O4 — CID 20614981

IUPAC2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate
SMILESC=CCCC1COC(CCC2CCC(CCOC(=O)C(F)F)CC2)OC1
InChIInChI=1S/C20H32F2O4/c1-2-3-4-17-13-25-18(26-14-17)10-9-15-5-7-16(8-6-15)11-12-24-20(23)19(21)22/h2,15-19H,1,3-14H2
InChIKeyZWPRGLKUVPJDHO-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.73
Rot. Bonds10

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

2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate (PubChem CID 20614981) has the molecular formula C20H32F2O4 and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate.

Molecular Properties

Compound Name2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate
PubChem CID20614981
Molecular FormulaC20H32F2O4
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Name2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate
SMILESC=CCCC1COC(CCC2CCC(CCOC(=O)C(F)F)CC2)OC1
InChIInChI=1S/C20H32F2O4/c1-2-3-4-17-13-25-18(26-14-17)10-9-15-5-7-16(8-6-15)11-12-24-20(23)19(21)22/h2,15-19H,1,3-14H2
InChIKeyZWPRGLKUVPJDHO-UHFFFAOYSA-N
XLogP4.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate with MolForge

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Related Compounds

2-but-3-enyl-5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 59108126
4-but-3-enylcyclohexan-1-amine
CID 142229592
but-3-enylcyclohexane;carbonic acid
CID 70349609
2-cyclopropylethyl 2-aminobutanoate
CID 106202655
2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol
CID 154530749
2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-1,3-dioxane
CID 20599519
(3,4,5-trifluorocyclohexyl) 4-but-3-enylcyclohexane-1-carboxylate
CID 89390377
1-pent-4-enyl-4-[2-[4-[3-[3-[4-[2-(4-pent-4-enylcyclohexyl)ethyl]cyclohexyl]propoxy]propyl]cyclohexyl]ethyl]cyclohexane
CID 57103728
2-cyclopropylethyl 2-amino-3-methylpentanoate
CID 106202709
2-cyclopropylethyl (2S,3S)-2-amino-3-methylpentanoate
CID 106202505
2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599508
but-3-enylcyclododecane
CID 54074675

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate?
The IUPAC name of 2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate (CID 20614981) is 2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate.
What is the SMILES notation for 2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate?
The canonical SMILES for 2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate is C=CCCC1COC(CCC2CCC(CCOC(=O)C(F)F)CC2)OC1.
What is the InChIKey of 2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate?
The InChIKey is ZWPRGLKUVPJDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2O4/c1-2-3-4-17-13-25-18(26-14-17)10-9-15-5-7-16(8-6-15)11-12-24-20(23)19(21)22/h2,15-19H,1,3-14H2.
What are the key properties of 2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate?
2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate has a molecular weight of 374.47 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate is sourced from PubChem (CID 20614981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).