(8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen

C28H41NO — CID 169105952

IUPAC(8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen
SMILESC=C(/C(=C(/C)C(NC)C(C)CC(=O)CCC)c1ccccc1)c1ccccc1.CC.[H][H]
InChIInChI=1S/C26H33NO.C2H6.H2/c1-6-13-24(28)18-19(2)26(27-5)21(4)25(23-16-11-8-12-17-23)20(3)22-14-9-7-10-15-22;1-2;/h7-12,14-17,19,26-27H,3,6,13,18H2,1-2,4-5H3;1-2H3;1H/b25-21+;;
InChIKeyWLMDIJOAMSQKSJ-WPUCSEBPSA-N
MW407.64 g/mol
LogP7.43
Rot. Bonds10

About (8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen

(8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen (PubChem CID 169105952) has the molecular formula C28H41NO and a molecular weight of 407.64 g/mol. Its IUPAC name is (8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name(8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen
PubChem CID169105952
Molecular FormulaC28H41NO
Molecular Weight407.64 g/mol
Exact Mass407.32
IUPAC Name(8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen
SMILESC=C(/C(=C(/C)C(NC)C(C)CC(=O)CCC)c1ccccc1)c1ccccc1.CC.[H][H]
InChIInChI=1S/C26H33NO.C2H6.H2/c1-6-13-24(28)18-19(2)26(27-5)21(4)25(23-16-11-8-12-17-23)20(3)22-14-9-7-10-15-22;1-2;/h7-12,14-17,19,26-27H,3,6,13,18H2,1-2,4-5H3;1-2H3;1H/b25-21+;;
InChIKeyWLMDIJOAMSQKSJ-WPUCSEBPSA-N
XLogP7.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen?
The IUPAC name of (8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen (CID 169105952) is (8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen.
What is the SMILES notation for (8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen?
The canonical SMILES for (8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen is C=C(/C(=C(/C)C(NC)C(C)CC(=O)CCC)c1ccccc1)c1ccccc1.CC.[H][H].
What is the InChIKey of (8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen?
The InChIKey is WLMDIJOAMSQKSJ-WPUCSEBPSA-N. The full InChI is InChI=1S/C26H33NO.C2H6.H2/c1-6-13-24(28)18-19(2)26(27-5)21(4)25(23-16-11-8-12-17-23)20(3)22-14-9-7-10-15-22;1-2;/h7-12,14-17,19,26-27H,3,6,13,18H2,1-2,4-5H3;1-2H3;1H/b25-21+;;.
What are the key properties of (8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen?
(8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen has a molecular weight of 407.64 g/mol, XLogP of 7.43, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-6,8-dimethyl-7-(methylamino)-9,10-diphenylundeca-8,10-dien-4-one;ethane;molecular hydrogen is sourced from PubChem (CID 169105952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).