(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one

C22H22O4 — CID 122595661

IUPAC(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one
SMILESCc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CO)c3)C2=O)ccc1O
InChIInChI=1S/C22H22O4/c1-14-9-15(5-7-20(14)24)10-17-3-2-4-18(22(17)26)11-16-6-8-21(25)19(12-16)13-23/h5-12,23-25H,2-4,13H2,1H3/b17-10+,18-11+
InChIKeyBRUNMWQDISKHCA-ODPUSEOTSA-N
MW350.41 g/mol
LogP4.12
Rot. Bonds3

About (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one (PubChem CID 122595661) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one
PubChem CID122595661
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one
SMILESCc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CO)c3)C2=O)ccc1O
InChIInChI=1S/C22H22O4/c1-14-9-15(5-7-20(14)24)10-17-3-2-4-18(22(17)26)11-16-6-8-21(25)19(12-16)13-23/h5-12,23-25H,2-4,13H2,1H3/b17-10+,18-11+
InChIKeyBRUNMWQDISKHCA-ODPUSEOTSA-N
XLogP4.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
(2Z,6E)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one
CID 92858021
(2E,6E)-2-[(4-chloro-3-methylphenyl)methylidene]-6-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one
CID 178017938
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942
(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 122378834
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one
CID 141291740
(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025747
(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one
CID 127028721
(2Z)-2-[(4-hydroxy-3-methylphenyl)methylidene]oxolan-3-one
CID 58473004

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one (CID 122595661) is (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one is Cc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CO)c3)C2=O)ccc1O.
What is the InChIKey of (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is BRUNMWQDISKHCA-ODPUSEOTSA-N. The full InChI is InChI=1S/C22H22O4/c1-14-9-15(5-7-20(14)24)10-17-3-2-4-18(22(17)26)11-16-6-8-21(25)19(12-16)13-23/h5-12,23-25H,2-4,13H2,1H3/b17-10+,18-11+.
What are the key properties of (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 350.41 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 122595661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).