(2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one

C17H22O2 — CID 9186038

IUPAC(2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one
SMILESCC(C)(C)[C@@H]1CCC/C(=C\c2ccc(O)cc2)C1=O
InChIInChI=1S/C17H22O2/c1-17(2,3)15-6-4-5-13(16(15)19)11-12-7-9-14(18)10-8-12/h7-11,15,18H,4-6H2,1-3H3/b13-11+/t15-/m1/s1
InChIKeyHWWWWOZHETTWTF-HFBDAHEESA-N
MW258.36 g/mol
LogP4.19
Rot. Bonds1

About (2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one

(2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 9186038) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one
PubChem CID9186038
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one
SMILESCC(C)(C)[C@@H]1CCC/C(=C\c2ccc(O)cc2)C1=O
InChIInChI=1S/C17H22O2/c1-17(2,3)15-6-4-5-13(16(15)19)11-12-7-9-14(18)10-8-12/h7-11,15,18H,4-6H2,1-3H3/b13-11+/t15-/m1/s1
InChIKeyHWWWWOZHETTWTF-HFBDAHEESA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one (CID 9186038) is (2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one is CC(C)(C)[C@@H]1CCC/C(=C\c2ccc(O)cc2)C1=O.
What is the InChIKey of (2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is HWWWWOZHETTWTF-HFBDAHEESA-N. The full InChI is InChI=1S/C17H22O2/c1-17(2,3)15-6-4-5-13(16(15)19)11-12-7-9-14(18)10-8-12/h7-11,15,18H,4-6H2,1-3H3/b13-11+/t15-/m1/s1.
What are the key properties of (2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one?
(2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 258.36 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6E)-2-tert-butyl-6-[(4-hydroxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 9186038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).