(2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one

C27H34O5 — CID 121461113

IUPAC(2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one
SMILESC=C(/C=C1\CC(CC)C/C(=C\c2c(OC)cccc2OC)C1=O)/C(=C\C=C/COC)OC
InChIInChI=1S/C27H34O5/c1-7-20-16-21(15-19(2)24(30-4)11-8-9-14-29-3)27(28)22(17-20)18-23-25(31-5)12-10-13-26(23)32-6/h8-13,15,18,20H,2,7,14,16-17H2,1,3-6H3/b9-8-,21-15+,22-18+,24-11+
InChIKeyDWVXXXIGUOINSR-JCHPUZPPSA-N
MW438.56 g/mol
LogP5.69
Rot. Bonds10

About (2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one

(2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one (PubChem CID 121461113) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is (2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one
PubChem CID121461113
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name(2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one
SMILESC=C(/C=C1\CC(CC)C/C(=C\c2c(OC)cccc2OC)C1=O)/C(=C\C=C/COC)OC
InChIInChI=1S/C27H34O5/c1-7-20-16-21(15-19(2)24(30-4)11-8-9-14-29-3)27(28)22(17-20)18-23-25(31-5)12-10-13-26(23)32-6/h8-13,15,18,20H,2,7,14,16-17H2,1,3-6H3/b9-8-,21-15+,22-18+,24-11+
InChIKeyDWVXXXIGUOINSR-JCHPUZPPSA-N
XLogP5.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.69
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one (CID 121461113) is (2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one is C=C(/C=C1\CC(CC)C/C(=C\c2c(OC)cccc2OC)C1=O)/C(=C\C=C/COC)OC.
What is the InChIKey of (2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one?
The InChIKey is DWVXXXIGUOINSR-JCHPUZPPSA-N. The full InChI is InChI=1S/C27H34O5/c1-7-20-16-21(15-19(2)24(30-4)11-8-9-14-29-3)27(28)22(17-20)18-23-25(31-5)12-10-13-26(23)32-6/h8-13,15,18,20H,2,7,14,16-17H2,1,3-6H3/b9-8-,21-15+,22-18+,24-11+.
What are the key properties of (2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one?
(2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one has a molecular weight of 438.56 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(3E,5Z)-3,7-dimethoxy-2-methylidenehepta-3,5-dienylidene]-6-[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one is sourced from PubChem (CID 121461113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).