(2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one

C20H22O3 — CID 12004979

IUPAC(2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one
SMILESCC(C)(C)C1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1
InChIInChI=1S/C20H22O3/c1-20(2,3)16-10-14(12-17-6-4-8-22-17)19(21)15(11-16)13-18-7-5-9-23-18/h4-9,12-13,16H,10-11H2,1-3H3/b14-12-,15-13+
InChIKeyIALQBQOSFNCQSO-PMJBJKLVSA-N
MW310.39 g/mol
LogP5.36
Rot. Bonds2

About (2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one

(2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one (PubChem CID 12004979) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one
PubChem CID12004979
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one
SMILESCC(C)(C)C1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1
InChIInChI=1S/C20H22O3/c1-20(2,3)16-10-14(12-17-6-4-8-22-17)19(21)15(11-16)13-18-7-5-9-23-18/h4-9,12-13,16H,10-11H2,1-3H3/b14-12-,15-13+
InChIKeyIALQBQOSFNCQSO-PMJBJKLVSA-N
XLogP5.36
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.39
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one?
The IUPAC name of (2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one (CID 12004979) is (2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for (2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one is CC(C)(C)C1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1.
What is the InChIKey of (2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one?
The InChIKey is IALQBQOSFNCQSO-PMJBJKLVSA-N. The full InChI is InChI=1S/C20H22O3/c1-20(2,3)16-10-14(12-17-6-4-8-22-17)19(21)15(11-16)13-18-7-5-9-23-18/h4-9,12-13,16H,10-11H2,1-3H3/b14-12-,15-13+.
What are the key properties of (2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one?
(2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one has a molecular weight of 310.39 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-4-tert-butyl-2,6-bis(furan-2-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 12004979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).