[4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C22H29F7O4 — CID 20615213

IUPAC[4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCC1=CCC(C2COC(C3CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC3)OC2)CC1
InChIInChI=1S/C22H29F7O4/c1-2-13-3-5-14(6-4-13)16-11-31-18(32-12-16)15-7-9-17(10-8-15)33-19(30)20(23,24)21(25,26)22(27,28)29/h3,14-18H,2,4-12H2,1H3
InChIKeyUJUDEBGVXDGKFH-UHFFFAOYSA-N
MW490.46 g/mol
LogP6.05
Rot. Bonds6

About [4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 20615213) has the molecular formula C22H29F7O4 and a molecular weight of 490.46 g/mol. Its IUPAC name is [4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID20615213
Molecular FormulaC22H29F7O4
Molecular Weight490.46 g/mol
Exact Mass490.20
IUPAC Name[4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCC1=CCC(C2COC(C3CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC3)OC2)CC1
InChIInChI=1S/C22H29F7O4/c1-2-13-3-5-14(6-4-13)16-11-31-18(32-12-16)15-7-9-17(10-8-15)33-19(30)20(23,24)21(25,26)22(27,28)29/h3,14-18H,2,4-12H2,1H3
InChIKeyUJUDEBGVXDGKFH-UHFFFAOYSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

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Launch Full Analysis

Related Compounds

alpha-terpineyl beta-D-glucopyranoside, TFA
CID 526745
[4-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate
CID 20615231
[4-(5-Propyl-1,3-dioxan-2-yl)cyclohexyl] 5,5-difluoropent-4-enoate
CID 20615238
[5-(4-Propylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate
CID 20615306
[4-(5-Hexa-1,5-dienyl-1,3-dioxan-2-yl)cyclohexyl] 2,2,3,3,3-pentafluoropropanoate
CID 73686017
alpha-Terpineol, beta-D-glucopyranoside, TFA
CID 6428159
[4-[5-(4-Ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] acetate
CID 141958269

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 20615213) is [4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CCC1=CCC(C2COC(C3CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC3)OC2)CC1.
What is the InChIKey of [4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is UJUDEBGVXDGKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F7O4/c1-2-13-3-5-14(6-4-13)16-11-31-18(32-12-16)15-7-9-17(10-8-15)33-19(30)20(23,24)21(25,26)22(27,28)29/h3,14-18H,2,4-12H2,1H3.
What are the key properties of [4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 490.46 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-ethylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 20615213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).