1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate

C22H30F6N2O2 — CID 166650445

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESC/C=C\C=C/C(=C\C)CN1CCC(C)C12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C22H30F6N2O2/c1-4-6-7-8-17(5-2)15-30-12-9-16(3)20(30)10-13-29(14-11-20)19(31)32-18(21(23,24)25)22(26,27)28/h4-8,16,18H,9-15H2,1-3H3/b6-4-,8-7-,17-5+
InChIKeyKPQOMFHGCORDHB-PBPNQZOXSA-N
MW468.48 g/mol
LogP5.87
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 166650445) has the molecular formula C22H30F6N2O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID166650445
Molecular FormulaC22H30F6N2O2
Molecular Weight468.48 g/mol
Exact Mass468.22
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESC/C=C\C=C/C(=C\C)CN1CCC(C)C12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C22H30F6N2O2/c1-4-6-7-8-17(5-2)15-30-12-9-16(3)20(30)10-13-29(14-11-20)19(31)32-18(21(23,24)25)22(26,27)28/h4-8,16,18H,9-15H2,1-3H3/b6-4-,8-7-,17-5+
InChIKeyKPQOMFHGCORDHB-PBPNQZOXSA-N
XLogP5.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 166650445) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate is C/C=C\C=C/C(=C\C)CN1CCC(C)C12CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is KPQOMFHGCORDHB-PBPNQZOXSA-N. The full InChI is InChI=1S/C22H30F6N2O2/c1-4-6-7-8-17(5-2)15-30-12-9-16(3)20(30)10-13-29(14-11-20)19(31)32-18(21(23,24)25)22(26,27)28/h4-8,16,18H,9-15H2,1-3H3/b6-4-,8-7-,17-5+.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 468.48 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-methyl-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 166650445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).