(2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one

C26H30O5 — CID 145116223

IUPAC(2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one
SMILESCCC1C/C(=C\c2c(OC)cccc2OC)C(=O)/C(=C/c2c(OC)cccc2OC)C1
InChIInChI=1S/C26H30O5/c1-6-17-13-18(15-20-22(28-2)9-7-10-23(20)29-3)26(27)19(14-17)16-21-24(30-4)11-8-12-25(21)31-5/h7-12,15-17H,6,13-14H2,1-5H3/b18-15+,19-16+
InChIKeyITNHGSMOBPBZSB-GTLAIDDRSA-N
MW422.52 g/mol
LogP5.58
Rot. Bonds7

About (2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one

(2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one (PubChem CID 145116223) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one
PubChem CID145116223
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name(2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one
SMILESCCC1C/C(=C\c2c(OC)cccc2OC)C(=O)/C(=C/c2c(OC)cccc2OC)C1
InChIInChI=1S/C26H30O5/c1-6-17-13-18(15-20-22(28-2)9-7-10-23(20)29-3)26(27)19(14-17)16-21-24(30-4)11-8-12-25(21)31-5/h7-12,15-17H,6,13-14H2,1-5H3/b18-15+,19-16+
InChIKeyITNHGSMOBPBZSB-GTLAIDDRSA-N
XLogP5.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one
CID 121461113
(3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 121461112
3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 1067759
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 157263030
(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2390435
(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one
CID 46886189
2-[(2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 2933904
1,2-dimethoxybenzene;propanal
CID 174258099
4-(methoxymethyl)-2-[(2-methoxyphenyl)methylidene]cyclohexan-1-one
CID 68642829
propanal;1,2,3-trimethoxybenzene
CID 174975216
4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one
CID 4225602
(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 19616429

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one (CID 145116223) is (2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one is CCC1C/C(=C\c2c(OC)cccc2OC)C(=O)/C(=C/c2c(OC)cccc2OC)C1.
What is the InChIKey of (2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one?
The InChIKey is ITNHGSMOBPBZSB-GTLAIDDRSA-N. The full InChI is InChI=1S/C26H30O5/c1-6-17-13-18(15-20-22(28-2)9-7-10-23(20)29-3)26(27)19(14-17)16-21-24(30-4)11-8-12-25(21)31-5/h7-12,15-17H,6,13-14H2,1-5H3/b18-15+,19-16+.
What are the key properties of (2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one?
(2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one has a molecular weight of 422.52 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one is sourced from PubChem (CID 145116223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).