[1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate

C20H26F6O2 — CID 23520701

IUPAC[1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate
SMILESC/C=C/C1CC(C)C2C3CC(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C(C3)C12
InChIInChI=1S/C20H26F6O2/c1-4-5-12-6-10(2)16-13-7-14(15(8-13)17(12)16)9-18(19(21,22)23,20(24,25)26)28-11(3)27/h4-5,10,12-17H,6-9H2,1-3H3/b5-4+
InChIKeyYGEAMVQACRIQHD-SNAWJCMRSA-N
MW412.41 g/mol
LogP5.92
Rot. Bonds4

About [1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate

[1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate (PubChem CID 23520701) has the molecular formula C20H26F6O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate
PubChem CID23520701
Molecular FormulaC20H26F6O2
Molecular Weight412.41 g/mol
Exact Mass412.18
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate
SMILESC/C=C/C1CC(C)C2C3CC(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C(C3)C12
InChIInChI=1S/C20H26F6O2/c1-4-5-12-6-10(2)16-13-7-14(15(8-13)17(12)16)9-18(19(21,22)23,20(24,25)26)28-11(3)27/h4-5,10,12-17H,6-9H2,1-3H3/b5-4+
InChIKeyYGEAMVQACRIQHD-SNAWJCMRSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate (CID 23520701) is [1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate is C/C=C/C1CC(C)C2C3CC(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C(C3)C12.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate?
The InChIKey is YGEAMVQACRIQHD-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H26F6O2/c1-4-5-12-6-10(2)16-13-7-14(15(8-13)17(12)16)9-18(19(21,22)23,20(24,25)26)28-11(3)27/h4-5,10,12-17H,6-9H2,1-3H3/b5-4+.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate?
[1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate has a molecular weight of 412.41 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[[3-methyl-5-[(E)-prop-1-enyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]propan-2-yl] acetate is sourced from PubChem (CID 23520701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).