(2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one

C13H14O3 — CID 83381127

IUPAC(2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\c1ccc(O)cc1O
InChIInChI=1S/C13H14O3/c14-11-6-5-10(13(16)8-11)7-9-3-1-2-4-12(9)15/h5-8,14,16H,1-4H2/b9-7+
InChIKeyHBVVXUVBQWNYAD-VQHVLOKHSA-N
MW218.25 g/mol
LogP2.62
Rot. Bonds1

About (2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one

(2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 83381127) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one
PubChem CID83381127
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\c1ccc(O)cc1O
InChIInChI=1S/C13H14O3/c14-11-6-5-10(13(16)8-11)7-9-3-1-2-4-12(9)15/h5-8,14,16H,1-4H2/b9-7+
InChIKeyHBVVXUVBQWNYAD-VQHVLOKHSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one
CID 67064819
(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one
CID 5374995
(2Z)-2-[(2-iodophenyl)methylidene]cyclohexan-1-one
CID 68643112
(2Z)-2-[(2,3-dimethylphenyl)methylidene]cyclohexan-1-one
CID 68642758
5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3096036
2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione
CID 71406272
2-hydroxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 11959102
(2E)-2-[(2-cyclohexylphenyl)methylidene]cyclohexan-1-one
CID 68643049
4-ethenylbenzene-1,3-diol
CID 10374511
(2Z)-2-[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 6450877
2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 54228214
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one (CID 83381127) is (2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one is O=C1CCCC/C1=C\c1ccc(O)cc1O.
What is the InChIKey of (2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is HBVVXUVBQWNYAD-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H14O3/c14-11-6-5-10(13(16)8-11)7-9-3-1-2-4-12(9)15/h5-8,14,16H,1-4H2/b9-7+.
What are the key properties of (2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one?
(2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 218.25 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2,4-dihydroxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 83381127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).